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December 26, 2019, at 11:41 AM by 134.93.38.11 -
Changed line 134 from:

M. Urban, J. Noga, S.J. Cole, and R.J. Bartlett, Towards a full CCSDT model for electron correlation, newwin% J. Chem. Phys. 83, 4041 (1985)\\

to:

M. Urban, J. Noga, S.J. Cole, and R.J. Bartlett, Towards a full CCSDT model for electron correlation, J. Chem. Phys. 83, 4041 (1985)\\

December 25, 2019, at 09:13 PM by 87.147.176.144 -
Changed line 118 from:

J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, A direct product decomposition approach for symmetry exploitation in many‐body methods. I. Energy calculations , J. Chem. Phys. 94, 4334 (1991); implementation in CFour\\

to:

J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, A direct product decomposition approach for symmetry exploitation in many‐body methods. I. Energy calculations, J. Chem. Phys. 94, 4334 (1991); implementation in CFour\\

December 25, 2019, at 09:12 PM by 87.147.176.144 -
Changed lines 134-136 from:

M. Urban, J. Noga, S.J. Cole, and R.J. Bartlett, Towards a full CCSDT model for electron correlation , J. Chem. Phys. 83, 4041 (1985)

to:

M. Urban, J. Noga, S.J. Cole, and R.J. Bartlett, Towards a full CCSDT model for electron correlation, newwin% J. Chem. Phys. 83, 4041 (1985)

Changed line 199 from:

M. Kállay and J. Gauss, Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case , J. Chem. Phys. 129, 144101 (2008); CCSDT(Q) for ROHF, CCSDT(Q) variants A and B

to:

M. Kállay and J. Gauss, Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case, J. Chem. Phys. 129, 144101 (2008); CCSDT(Q) for ROHF, CCSDT(Q) variants A and B

December 25, 2019, at 06:49 PM by 87.147.176.144 -
Changed line 117 from:

G.E. Scuseria, A.C. Scheiner, T.J. Lee, J.E. Rice, and H.F. Schaefer III, Electron correlation theories and their application to the study of simple reaction potential surfaces, J. Chem. Phys. 86, 2881 (1987)\\

to:

G.E. Scuseria, A.C. Scheiner, T.J. Lee, J.E. Rice, and H.F. Schaefer III, The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results, J. Chem. Phys. 86, 2881 (1987)\\

December 23, 2019, at 01:05 PM by 87.147.176.144 -
Changed line 82 from:

I. Shavitt and R.J. Bartlett, Many-Body Methods in Chemistry and Physics, (Cambridge Molecular Science, Cambridge, 2009)

to:

I. Shavitt and R.J. Bartlett, Many-Body Methods in Chemistry and Physics, (Cambridge University Press, Cambridge, 2009)

December 18, 2019, at 10:34 AM by 134.93.203.17 -
Changed line 91 from:

J. Gauss, in Encyclopedia of Computational Chemistry, Eds.: P.v.R. Schleyer et al. (Wiley, New York, 1998)), p. 615\\

to:

J. Gauss, Coupled‐cluster Theory, in Encyclopedia of Computational Chemistry, Eds.: P.v.R. Schleyer et al. (Wiley, New York, 1998)), p. 615\\

December 18, 2019, at 10:34 AM by 134.93.203.17 -
Changed line 88 from:

R.J. Bartlett and J.F. Stanton, Rev. Comp. Chem. 5, 65 (1994)\\

to:

R.J. Bartlett and J.F. Stanton, Applications of Post‐Hartree—Fock Methods: A Tutorial, Rev. Comp. Chem. 5, 65 (1994)\\

December 18, 2019, at 10:33 AM by 134.93.203.17 -
Changed line 285 from:

F. Wang, J. Gauss, and C. van Wüllen, J. Chem. Phys. 129, 064113 (2008)

to:

F. Wang, J. Gauss, and C. van Wüllen, Closed-shell coupled-cluster theory with spin-orbit coupling, J. Chem. Phys. 129, 064113 (2008)

December 18, 2019, at 10:33 AM by 134.93.203.17 -
Changed line 280 from:

E. Prochnow, M.E. Harding, and J. Gauss, J. Chem. Theor. Comp. 6, 2339 (2010)\\

to:

E. Prochnow, M.E. Harding, and J. Gauss, Parallel Calculation of CCSDT and Mk-MRCCSDT Energies, J. Chem. Theor. Comp. 6, 2339 (2010)\\

December 18, 2019, at 10:33 AM by 134.93.203.17 -
Changed line 275 from:

F.A. Evangelista, E. Prochnow, J. Gauss, and H.F. Schaefer III, J. Chem. Phys. 132, 074107 (2010)\\

to:

F.A. Evangelista, E. Prochnow, J. Gauss, and H.F. Schaefer III, Perturbative triples corrections in state-specific multireference coupled cluster theory, J. Chem. Phys. 132, 074107 (2010)\\

December 18, 2019, at 10:32 AM by 134.93.203.17 -
Changed line 274 from:

F.A. Evangelista, A.D. Simmonett, W.D. Allen, H.F. Schaefer III, and J. Gauss, J. Chem. Phys. 128, 124104 (2008)\\

to:

F.A. Evangelista, A.D. Simmonett, W.D. Allen, H.F. Schaefer III, and J. Gauss, Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems, J. Chem. Phys. 128, 124104 (2008)\\

December 18, 2019, at 10:32 AM by 134.93.203.17 -
Changed line 273 from:

F.A. Evangelista, W.D. Allen, and H.F. Schaefer III, J. Chem. Phys. 127, 024102 (2007)\\

to:

F.A. Evangelista, W.D. Allen, and H.F. Schaefer III, Coupling term derivation and general implementation of state-specific multireference coupled cluster theories, J. Chem. Phys. 127, 024102 (2007)\\

December 18, 2019, at 10:32 AM by 134.93.203.17 -
Changed line 272 from:

U.S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 101, 6171 (1999)\\

to:

U.S. Mahapatra, B. Datta, and D. Mukherjee, A size-consistent state-specific multireference coupled cluster theory: Formal developments and molecular applications, J. Chem. Phys. 101, 6171 (1999)\\

December 18, 2019, at 10:31 AM by 134.93.203.17 -
Changed line 267 from:

J.D. Watts, G.W. Trucks, and R.J. Bartlett, Chem. Phys. Lett. 157, 359 (1989)\\

to:

J.D. Watts, G.W. Trucks, and R.J. Bartlett, The unitary coupled-cluster approach and molecular properties. Applications of the UCC(4) method, Chem. Phys. Lett. 157, 359 (1989)\\

December 18, 2019, at 10:31 AM by 134.93.203.17 -
Changed line 266 from:

R.J. Bartlett, S.A. Kucharski, and J. Noga, Chem. Phys. Lett. 155, 133 (1989)\\

to:

R.J. Bartlett, S.A. Kucharski, and J. Noga, Alternative coupled-cluster ansätze II. The unitary coupled-cluster method, Chem. Phys. Lett. 155, 133 (1989)\\

December 18, 2019, at 10:30 AM by 134.93.203.17 -
Changed line 205 from:

J.J. Eriksen, D.A. Mattehws, P. Jørgensen, and J. Gauss, J. Chem. Phys. 143, 041101 (2015); implementation for closed-shell systems up to n=4

to:

J.J. Eriksen, D.A. Mattehws, P. Jørgensen, and J. Gauss, The performance of non-iterative coupled cluster quadruples models, J. Chem. Phys. 143, 041101 (2015); implementation for closed-shell systems up to n=4

December 18, 2019, at 10:30 AM by 134.93.203.17 -
Changed line 204 from:

J.J. Eriksen, K. Kristensen, T. Kjaeregaard, P. Jørgensen, and J. Gauss, J. Chem. Phys. 140, 064108 (2014); theory\\

to:

J.J. Eriksen, K. Kristensen, T. Kjaeregaard, P. Jørgensen, and J. Gauss, A Lagrangian framework for deriving triples and quadruples corrections to the CCSD energy, J. Chem. Phys. 140, 064108 (2014); theory\\

December 18, 2019, at 08:48 AM by 87.147.176.144 -
Changed line 210 from:

M. Kállay and P.R. Surján, J. Chem. Phys. 115, 2945 (2001)\\

to:

M. Kállay and P.R. Surján, Higher excitations in coupled-cluster theory, J. Chem. Phys. 115, 2945 (2001)\\

December 18, 2019, at 08:47 AM by 87.147.176.144 -
Changed line 211 from:

J. Olsen, J. Chem. Phys. 113, 7140 (2000)\\

to:

J. Olsen, The initial implementation and applications of a general active space coupled cluster method, J. Chem. Phys. 113, 7140 (2000)\\

December 18, 2019, at 08:47 AM by 87.147.176.144 -
Changed line 212 from:

S. Hirata, J. Phys. Chem. A 107, 9887 (2003)

to:

S. Hirata, Tensor Contraction Engine:  Abstraction and Automated Parallel Implementation of Configuration-Interaction, Coupled-Cluster, and Many-Body Perturbation Theories, J. Phys. Chem. A 107, 9887 (2003)

December 18, 2019, at 08:47 AM by 87.147.176.144 -
Changed line 226 from:

J.D. Watts, J. Gauss, and R.J. Bartlett, J. Chem. Phys. 98, 8718 (1993)\\

to:

J.D. Watts, J. Gauss, and R.J. Bartlett, Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients, J. Chem. Phys. 98, 8718 (1993)\\

December 18, 2019, at 08:45 AM by 87.147.176.144 -
Changed line 225 from:

J. Gauss, W.J. Lauderdale, J.F. Stanton, J.D. Watts, R.J. Bartlett, Chem. Phys. Letters 182, 207 (1991)\\

to:

J. Gauss, W.J. Lauderdale, J.F. Stanton, J.D. Watts, R.J. Bartlett, Analytic energy gradients for open-shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartree—Fock (ROHF) reference functions, Chem. Phys. Letters 182, 207 (1991)\\

December 18, 2019, at 08:45 AM by 87.147.176.144 -
Changed line 220 from:

M. Rittby and R.J. Bartlett, J. Phys. Chem. 92, 3033 (1988)\\

to:

M. Rittby and R.J. Bartlett, An open-shell spin-restricted coupled cluster method: application to ionization potentials in nitrogen, J. Phys. Chem. 92, 3033 (1988)\\

December 18, 2019, at 08:44 AM by 87.147.176.144 -
Changed lines 250-253 from:

R.A. Chiles and C.E. Dykstra, An electron pair operator approach to coupled cluster wave functions. Application to He2, Be2, and Mg2 and comparison with CEPA methods, J. Chem. Phys. 74, 4544 (1981)
J.F. Stanton, J. Gauss, and R.J. Bartlett, On the choice of orbitals for symmetry breaking problems with application to NO3, J. Chem. Phys. 97, 5554 (1992)

to:

R.A. Chiles and C.E. Dykstra, An electron pair operator approach to coupled cluster wave functions. Application to He2, Be2, and Mg2 and comparison with CEPA methods, J. Chem. Phys. 74, 4544 (1981)
J.F. Stanton, J. Gauss, and R.J. Bartlett, On the choice of orbitals for symmetry breaking problems with application to NO3, J. Chem. Phys. 97, 5554 (1992)

Changed lines 256-258 from:

G.E. Scuseria and H.F. Schaefer III, The optimization of molecular orbitals for coupled cluster wavefunctions, Chem. Phys. Lett. 142, 354 (1987)

to:

G.E. Scuseria and H.F. Schaefer III, The optimization of molecular orbitals for coupled cluster wavefunctions, Chem. Phys. Lett. 142, 354 (1987)

Changed lines 261-263 from:

J.A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987)

to:

J.A. Pople, M. Head-Gordon, and K. Raghavachari, Quadratic configuration interaction. A general technique for determining electron correlation energies, J. Chem. Phys. 87, 5968 (1987)

Changed lines 266-267 from:

R.J. Bartlett, S.A. Kucharski, and J. Noga, Chem. Phys. Lett. 155, 133 (1989)
J.D. Watts, G.W. Trucks, and R.J. Bartlett, Chem. Phys. Lett. 157, 359 (1989)\\

to:

R.J. Bartlett, S.A. Kucharski, and J. Noga, Chem. Phys. Lett. 155, 133 (1989)
J.D. Watts, G.W. Trucks, and R.J. Bartlett, Chem. Phys. Lett. 157, 359 (1989)\\

December 18, 2019, at 08:43 AM by 87.147.176.144 -
Changed line 256 from:

G.E. Scuseria and H.F. Schaefer III, Chem. Phys. Lett. 142, 354 (1987)\\

to:

G.E. Scuseria and H.F. Schaefer III, The optimization of molecular orbitals for coupled cluster wavefunctions, Chem. Phys. Lett. 142, 354 (1987)\\

December 18, 2019, at 08:43 AM by 87.147.176.144 -
Changed line 233 from:

P.G. Szalay and J. Gauss, J. Chem. Phys. 107, 9028 (1997)\\

to:

P.G. Szalay and J. Gauss, Spin-restricted open-shell coupled-cluster theory, J. Chem. Phys. 107, 9028 (1997)\\

December 18, 2019, at 08:42 AM by 87.147.176.144 -
Changed line 232 from:

P. Neogrády, M. Urban, and I. Hubac, Spin adapted restricted Hartree–Fock reference coupled cluster theory for open shell systems, J. Chem. Phys. 100, 3706 (1994) \\

to:

P. Neogrády, M. Urban, and I. Hubač, Spin adapted restricted Hartree–Fock reference coupled cluster theory for open shell systems, J. Chem. Phys. 100, 3706 (1994) \\

December 18, 2019, at 08:42 AM by 87.147.176.144 -
Changed line 232 from:

P. Neogrady, M. Urban, and I. Hubac, J. Chem. Phys. 100, 3706 (1994) \\

to:

P. Neogrády, M. Urban, and I. Hubac, Spin adapted restricted Hartree–Fock reference coupled cluster theory for open shell systems, J. Chem. Phys. 100, 3706 (1994) \\

December 18, 2019, at 08:41 AM by 87.147.176.144 -
Changed line 231 from:

P.J. Knowles, C.Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993); Erratum J. Chem. Phys. 112, 3106 (2000)\\

to:

P.J. Knowles, C.Hampel, and H.-J. Werner, Coupled cluster theory for high spin, open shell reference wave functions, J. Chem. Phys. 99, 5219 (1993); Erratum J. Chem. Phys. 112, 3106 (2000)\\

December 18, 2019, at 08:41 AM by 87.147.176.144 -
Changed line 240 from:

I. Berente, P.G. Szalay, and J. Gauss, J. Chem. Phys. 117, 7872 (2003)\\

to:

I. Berente, P.G. Szalay, and J. Gauss, Spin-restricted coupled-cluster theory with triple excitations, J. Chem. Phys. 117, 7872 (2003)\\

December 18, 2019, at 08:40 AM by 87.147.176.144 -
Changed line 239 from:

P.G. Szalay and J. Gauss, J. Chem. Phys. 112, 4027 (1999)\\

to:

P.G. Szalay and J. Gauss, Spin-restricted open-shell coupled-cluster theory for excited states, J. Chem. Phys. 112, 4027 (1999)\\

December 18, 2019, at 08:40 AM by 87.147.176.144 -
Changed line 238 from:

P.G. Szalay and J. Gauss, J. Chem. Phys. 107, 9028 (1997)\\

to:

P.G. Szalay and J. Gauss, Spin-restricted open-shell coupled-cluster theory, J. Chem. Phys. 107, 9028 (1997)\\

December 18, 2019, at 08:39 AM by 87.147.176.144 -
Changed line 251 from:

J.F. Stanton, J. Gauss, and R.J. Bartlett, J. Chem. Phys. 97, 5554 (1992)\\

to:

J.F. Stanton, J. Gauss, and R.J. Bartlett, On the choice of orbitals for symmetry breaking problems with application to NO3, J. Chem. Phys. 97, 5554 (1992)\\

December 18, 2019, at 08:39 AM by 87.147.176.144 -
Changed line 250 from:

R.A. Chiles and C.E. Dykstra, J. Chem. Phys. 74, 4544 (1981)\\

to:

R.A. Chiles and C.E. Dykstra, An electron pair operator approach to coupled cluster wave functions. Application to He2, Be2, and Mg2 and comparison with CEPA methods, J. Chem. Phys. 74, 4544 (1981)\\

December 18, 2019, at 08:39 AM by 87.147.176.144 -
Changed line 245 from:

M. Heckert, O. Heun, J. Gauss, and P.G. Szalay, J. Chem. Phys. 124, 124105 (2006)\\

to:

M. Heckert, O. Heun, J. Gauss, and P.G. Szalay, Towards a spin-adapted coupled-cluster theory for high-spin open-shell states, J. Chem. Phys. 124, 124105 (2006)\\

December 18, 2019, at 08:38 AM by 87.147.176.144 -
Changed line 96 from:

original formulation of CC theory by Cizek\\

to:

original formulation of CC theory by Čížek\\

December 18, 2019, at 08:38 AM by 87.147.176.144 -
Changed line 99 from:

J. Čížek, Adv. Chem. Phys. 14, 35 (1966)\\

to:

J. Čížek, On the Use of the Cluster Expansion and the Technique of Diagrams in Calculations of Correlation Effects in Atoms and Molecules, Adv. Chem. Phys. 14, 35 (1966)\\

December 18, 2019, at 08:37 AM by 87.147.176.144 -
Changed lines 98-99 from:

J. Čízek, On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods, J. Chem. Phys. 45, 4256 (1966)
J. Čízek, Adv. Chem. Phys. 14, 35 (1966)\\

to:

J. Čížek, On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods, J. Chem. Phys. 45, 4256 (1966)
J. Čížek, Adv. Chem. Phys. 14, 35 (1966)\\

December 18, 2019, at 08:37 AM by 87.147.176.144 -
Changed lines 98-99 from:

J. ČÍzek, On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods, J. Chem. Phys. 45, 4256 (1966)
J. ČÍzek, Adv. Chem. Phys. 14, 35 (1966)\\

to:

J. Čízek, On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods, J. Chem. Phys. 45, 4256 (1966)
J. Čízek, Adv. Chem. Phys. 14, 35 (1966)\\

December 18, 2019, at 08:36 AM by 87.147.176.144 -
Changed lines 98-99 from:

J. Čizek, On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods, J. Chem. Phys. 45, 4256 (1966)
J. Čizek, Adv. Chem. Phys. 14, 35 (1966)\\

to:

J. ČÍzek, On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods, J. Chem. Phys. 45, 4256 (1966)
J. ČÍzek, Adv. Chem. Phys. 14, 35 (1966)\\

December 18, 2019, at 08:35 AM by 87.147.176.144 -
Changed lines 98-99 from:

J. Cizek, On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods, J. Chem. Phys. 45, 4256 (1966)
J. Cizek, Adv. Chem. Phys. 14, 35 (1966)\\

to:

J. Čizek, On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods, J. Chem. Phys. 45, 4256 (1966)
J. Čizek, Adv. Chem. Phys. 14, 35 (1966)\\

December 18, 2019, at 08:34 AM by 87.147.176.144 -
Changed lines 93-95 from:

R.J. Bartlett and M. Musial, Coupled-cluster theory in quantum chemistry, Rev. Mod. Phys. 79, 291 (2007)

to:

R.J. Bartlett and M. Musiał, Coupled-cluster theory in quantum chemistry, Rev. Mod. Phys. 79, 291 (2007)

Changed line 98 from:

J. Çizek, On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods, J. Chem. Phys. 45, 4256 (1966)\\

to:

J. Cizek, On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods, J. Chem. Phys. 45, 4256 (1966)\\

December 18, 2019, at 08:32 AM by 87.147.176.144 -
Changed line 98 from:

J. Cizek, On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods, J. Chem. Phys. 45, 4256 (1966)\\

to:

J. Çizek, On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods, J. Chem. Phys. 45, 4256 (1966)\\

December 18, 2019, at 08:31 AM by 87.147.176.144 -
Changed line 98 from:

J. Cizek, J. Chem. Phys. 45, 4256 (1966)\\

to:

J. Cizek, On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods, J. Chem. Phys. 45, 4256 (1966)\\

December 18, 2019, at 08:31 AM by 87.147.176.144 -
Changed line 93 from:

R.J. Bartlett and M. Musial, Rev. Mod. Phys. 79, 291 (2007)\\

to:

R.J. Bartlett and M. Musial, Coupled-cluster theory in quantum chemistry, Rev. Mod. Phys. 79, 291 (2007)\\

December 18, 2019, at 08:29 AM by 87.147.176.144 -
Changed line 92 from:

T.D. Crawford and H.F. Schaefer III, Rev. Comp. Chem. 14, 33 (2000)\\

to:

T.D. Crawford and H.F. Schaefer III, An Introduction to Coupled Cluster Theory for Computational Chemists, Rev. Comp. Chem. 14, 33 (2000)\\

December 18, 2019, at 08:29 AM by 87.147.176.144 -
Changed lines 87-89 from:

@@R.J. Bartlett, Coupled-cluster approach to molecular structure and spectra: a step toward predictive quantum chemistry

, J. Phys. Chem. 93, 1697 (1989)@@\\

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R.J. Bartlett, Coupled-cluster approach to molecular structure and spectra: a step toward predictive quantum chemistry, J. Phys. Chem. 93, 1697 (1989)\\

December 18, 2019, at 08:28 AM by 87.147.176.144 -
Changed lines 87-89 from:

R.J. Bartlett, J. Phys. Chem. 93, 1697 (1989)\\

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@@R.J. Bartlett, Coupled-cluster approach to molecular structure and spectra: a step toward predictive quantum chemistry

, J. Phys. Chem. 93, 1697 (1989)@@\\

December 18, 2019, at 08:28 AM by 87.147.176.144 -
Changed line 74 from:

P.J. Knowles, J.S. Andrews, R.D. Amos, N.C. Handy, and J.A. Pople, Chem. Phys. Lett. 186, 130 (1991)

to:

P.J. Knowles, J.S. Andrews, R.D. Amos, N.C. Handy, and J.A. Pople, Restricted Møller—Plesset theory for open-shell molecules, Chem. Phys. Lett. 186, 130 (1991)

December 18, 2019, at 08:28 AM by 87.147.176.144 -
Changed line 69 from:

W.J. Lauderdale, J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, J. Chem. Phys. 97, 6606 (1992)

to:

W.J. Lauderdale, J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, Restricted open‐shell Hartree–Fock‐based many‐body perturbation theory: Theory and application of energy and gradient calculations, J. Chem. Phys. 97, 6606 (1992)

December 18, 2019, at 08:27 AM by 87.147.176.144 -
Changed line 68 from:

W.J. Lauderdale, J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, Chem. Phys. Lett. 187, 21 (1991)\\

to:

W.J. Lauderdale, J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, Many-body perturbation theory with a restricted open-shell Hartree—Fock reference, Chem. Phys. Lett. 187, 21 (1991)\\

December 18, 2019, at 08:27 AM by 87.147.176.144 -
Changed line 61 from:

J.A. Pople, J.S. Binkley, and R. Seeger, Int. J. Quant. Chem. Symp. 10, 1 (1976)\\

to:

J.A. Pople, J.S. Binkley, and R. Seeger, Theoretical models incorporating electron correlation, Int. J. Quant. Chem. Symp. 10, 1 (1976)\\

December 18, 2019, at 08:26 AM by 87.147.176.144 -
Changed line 63 from:

R. Krishnan, M.J. Frisch, and J.A. Pople, J. Chem. Phys. 72, 4244 (1980)\\

to:

R. Krishnan, M.J. Frisch, and J.A. Pople, Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory, J. Chem. Phys. 72, 4244 (1980)\\

December 18, 2019, at 08:26 AM by 87.147.176.144 -
Changed line 62 from:

R. Krishnan and J.A. Pople, Int. J. Quant. Chem. 14, 91 (1978) (MP4(SDQ)\\

to:

R. Krishnan and J.A. Pople, Approximate fourth‐order perturbation theory of the electron correlation energy, Int. J. Quant. Chem. 14, 91 (1978) (MP4(SDQ)\\

December 18, 2019, at 08:25 AM by 87.147.176.144 -
Changed line 60 from:

R.J. Bartlett and I. Shavitt, Comparison of high-order many-body perturbation theory and configuration interaction for H2Om Chem. Phys. Lett. 50, 190 (1977)\\

to:

R.J. Bartlett and I. Shavitt, Comparison of high-order many-body perturbation theory and configuration interaction for H2O, Chem. Phys. Lett. 50, 190 (1977)\\

December 18, 2019, at 08:25 AM by 87.147.176.144 -
Changed line 60 from:

R.J. Bartlett and I. Shavitt, Chem. Phys. Lett. 50, 190 (1977)\\

to:

R.J. Bartlett and I. Shavitt, Comparison of high-order many-body perturbation theory and configuration interaction for H2Om Chem. Phys. Lett. 50, 190 (1977)\\

December 18, 2019, at 08:24 AM by 87.147.176.144 -
Changed line 59 from:

R.J. Bartlett and D.M. Silver, J. Chem. Phys. 64, 4578 (1976)\\

to:

R.J. Bartlett and D.M. Silver, Many‐body perturbation theory applied to electron pair correlation energies. II. Closed‐shell second‐row diatomic hydrides, J. Chem. Phys. 64, 4578 (1976)\\

December 18, 2019, at 08:24 AM by 87.147.176.144 -
Changed line 58 from:

R.J. Bartlett and D.M. Silver, J. Chem. Phys. 62, 3258 (1975)\\

to:

R.J. Bartlett and D.M. Silver, Many‐body perturbation theory applied to electron pair correlation energies. I. Closed‐shell first‐row diatomic hydrides, J. Chem. Phys. 62, 3258 (1975)\\

December 18, 2019, at 08:24 AM by 87.147.176.144 -
Changed line 57 from:

R.J. Bartlett and D.M. Silver, Phys. Rev. A10, 1927 (1974)\\

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R.J. Bartlett and D.M. Silver, Pair-correlation energies in sodium hydride with many-body perturbation theory, Phys. Rev. A10, 1927 (1974)\\

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C. Møller and M.S. Plesset, Phys. Rev. 46, 618 (1934)

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C. Møller and M.S. Plesset, Note on an Approximation Treatment for Many-Electron Systems, Phys. Rev. 46, 618 (1934)

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D. Cremer, in Encyclopedia of Computational Chemistry, Eds.: P.v.R. Schleyer et al., (Wiley, 1998), p. 1706 \\

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D. Cremer, Møller–Plesset Perturbation Theory, in Encyclopedia of Computational Chemistry, Eds.: P.v.R. Schleyer et al., (Wiley, 1998), p. 1706 \\

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R.J. Bartlett, Ann. Rev. Phys. Chem.32, 359 (1981)\\

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R.J. Bartlett, Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules, Ann. Rev. Phys. Chem.32, 359 (1981)\\

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F.W. Bobrowicz and W.A. Goddard, in Modern Theoretical Chemistry, Ed.: H.F. Schaefer III (Plenum, New York, 1977) Vol. 3, p. 79

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F.W. Bobrowicz and W.A. Goddard, The Self-Consistent Field Equations for Generalized Valence Bond and Open-Shell Hartree—Fock Wave Functions, in Modern Theoretical Chemistry, Ed.: H.F. Schaefer III (Plenum, New York, 1977) Vol. 3, p. 79

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P. Pulay, J. Comp. Chem. 3, 556 (1982)

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P. Pulay, Improved SCF convergence acceleration, J. Comp. Chem. 3, 556 (1982)

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F. Lipparini and J. Gauss, J. Chem. Theor. Comp. 12, 4284 (2016); implementation in CFour

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F. Lipparini and J. Gauss, Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-free Dirac–Coulomb Hamiltonian, J. Chem. Theor. Comp. 12, 4284 (2016); implementation in CFour

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H.J.Aa. Jensen and P. Jørgensen, J. Chem. Phys. 80, 1204 (1980)\\

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H.J.Aa. Jensen and P. Jørgensen, A direct approach to second‐order MCSCF calculations using a norm extended optimization scheme, J. Chem. Phys. 80, 1204 (1980)\\

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A.C. Wahl and G. Das, Adv. Quant. Chem. 5, 261 (1970)\\

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A.C. Wahl and G. Das, The Method of Optimized Valence Configurations: A Reasonable Application of the Multiconfiguration Self-Consistent-Field Technique to the Quantitative Description of Chemical Bonding, Adv. Quant. Chem. 5, 261 (1970)\\

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C.C.J. Roothaan, Rev. Mod. Phys. 32, 179 (1960)

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C.C.J. Roothaan, Self-Consistent Field Theory for Open Shells of Electronic Systems, Rev. Mod. Phys. 32, 179 (1960)

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J.A. Pople and R.K. Nesbet, J. Chem. Phys. 22, 571 (1954)

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J.A. Pople and R.K. Nesbet, Self‐Consistent Orbitals for Radicals, J. Chem. Phys. 22, 571 (1954)

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G.G. Hall, Proc. Roy. Soc. A205, 541 (1951)

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G.G. Hall, The molecular orbital theory of chemical valency VIII. A method of calculating ionization potentials, Proc. Roy. Soc. A205, 541 (1951)

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C.C.J. Roothaan, Rev. Mod. Phys. 23, 69 (1951)\\

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C.C.J. Roothaan, New Developments in Molecular Orbital Theory, Rev. Mod. Phys. 23, 69 (1951)\\

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@@D.R. Hartree, The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part I. Theory and Methods , Proc. Cambridge Phil. Soc. 24, 89 (1928)
V. Fock, Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems. Z. Phys. 61, 126 (1930)@@

to:

D.R. Hartree, The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part I. Theory and Methods, Proc. Cambridge Phil. Soc. 24, 89 (1928)
V. Fock, Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems, Z. Phys. 61, 126 (1930)

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D.R. Hartree, The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part I. Theory and Methods

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@@D.R. Hartree, The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part I. Theory and Methods

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V. Fock, Z. Phys. 61, 126 (1930)

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V. Fock, Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems. Z. Phys. 61, 126 (1930)

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I. Hartree-Fock theory)

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I. Hartree-Fock theory

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I. Hartree-Fock theory)

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D.R. Hartree

The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part I. Theory and Methods

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D.R. Hartree, The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part I. Theory and Methods

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I. Hartree-Fock theory

original Papers
@@D.R. Hartree,

        Aa
        Aa

    Cited by 771

    Get access

    Volume 24, Issue 1
    January 1928 , pp. 89-110
to:

D.R. Hartree

Deleted lines 3-83:
    D. R. Hartree (a1)
        DOI: https://doi.org/10.1017/S0305004100011919
        Published online by Cambridge University Press: 24 October 2008

Extract

The paper is concerned with the practical determination of the characteristic values and functions of the wave equation of Schrodinger for a non-Coulomb central field, for which the potential is given as a function of the distance r from the nucleus.

The method used is to integrate a modification of the equation outwards from initial conditions corresponding to a solution finite at r = 0, and inwards from initial conditions corresponding to a solution zero at r = ∞, with a trial value of the parameter (the energy) whose characteristic values are to be determined; the values of this parameter for which the two solutions fit at some convenient intermediate radius are the characteristic values required, and the solutions which so fit are the characteristic functions (§§ 2, 10).

Modifications of the wave equation suitable for numerical work in different parts of the range of r are given (§§ 2, 3, 5), also exact equations for the variation of a solution with a variation in the potential or of the trial value of the energy (§ 4); the use of these variation equations in preference to a complete new integration of the equation for every trial change of field or of the energy parameter avoids a great deal of numerical work.

For the range of r where the deviation from a Coulomb field is inappreciable, recurrence relations between different solutions of the wave equations which are zero at r = ∞, and correspond to terms with different values of the effective and subsidiary quantum numbers, are given and can be used to avoid carrying out the integration in each particular case (§§ 6, 7).

Formulae for the calculation of first order perturbations due to the relativity variation of mass and to the spinning electron are given (§ 8).

The method used for integrating the equations numerically is outlined (§ 9).

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References

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    * See, for example, Born, M., Vortesungen über Atommechanik (or the English translation, The Mechanics of the Atom), Ch. III. Google Scholar

    † For a general review, see Fowler, R. H., Nature, Vol. CXIX, p. 90 (1927); CrossRef | Google Scholar for a more detailed treatment, Hund, F., Linienspektren, Ch. III. Google Scholar

    ‡ Schrödinger, E., Ann. der Phys., Vol. LXXIX, pp. 361, 489; Vol. LXXX, p. 437; Vol. LXXXI, p. 109 (1926); CrossRef | Google ScholarPhys. Rev., Vol. XXVIII, p. 1049 (1926). Google Scholar

    § Klein, F., Zeit. f. Phys., Vol. XLI, p. 432 (1927). Google Scholar

    * Waller, I., Nature, Vol. CXX, p. 155 (1927); CrossRef | Google ScholarPhil. Mag. 11. 1927 (Supplement). Google Scholar

    † See Unsöld, A., Ann. der Phys., Vol. LXXXII, p. 355, §§ 5 and 6. Unsöld proves this by considering the energy of an indefinitely small charge in the field of a closed group; it also follows directly for the charge distribution from Unsöld's formulae (67), (69). Google Scholar

    * For example, on the orbital mechanics, Rb, Cu, Ag, Au, have 33 X-ray orbits, and for the neutral atoms of these elements the first d term corresponds to a nonpenetrating 33 orbit. Google Scholar

    † See, for example, Hund, F., op. cit., passim. Google Scholar

    * According to Schrödinger's interpretation of ψ (§ 1) the charge lying in an element of volume defined by dr dθ dø is , the integral being over all space, so that the charge lying between radii r and r + dr is

    the integration of the spherical harmonic factor cancelling out.

    † In general the internal and external orbits with the same energy will not both be quantum orbits, but when they occur it is usually possible (always if integral quantum numbers are used) to obtain an internal and an external quantum orbit with the same quantum numbers. Google Scholar

    * An outline of the method used for the practical numerical integration of the equation for P is given in § 9. Google Scholar

    * Ann. der Phys., Vol. LXXX, p. 443, equation (7′). Google Scholar

    † Whittaker, E. T. and Watson, G. N., Modern Analysis, Ch. XVI. Google Scholar

    ‡ Eddington, A. S., Nature, Vol. CXX, p. 117 (1927). CrossRef | Google Scholar

    § Sugiura, Y., Phil. Mag., Ser. 7, Vol. IV, p. 498 (1927). Google Scholar

    ∥ Whittaker, and Watson, , op. cit., § 16–3. Google Scholar

    † Epstein, P.. Proc. Nat. Acad. Sci., Vol. XII, p. 629 (1926). CrossRef | Google Scholar

    † Waller, I., Zeit. f. Phys., Vol. XXXVIII, p. 635. Google Scholar Using atomic units and the notation of this paper, let P be defined as 2C/n times Waller's, τXn, l, i.e.

    then it follows from Waller's formulae (32′), (33), (34) that

    Now the highest power of x in , is so that, for large τ, P as defined behaves like . Hence if, instead, the arbitrary constant in P is to be chosen so that as (see 7·1), ∫ P2 dp must have the value given here.

    † See, for example, Born, M., op. cit., p. 234 (English translation, p. 204). Google Scholar

    ‡ See, for example, Hund, F., op. cit., p. 74, formula (1). Google Scholar

    * Heisenberg, W. and Jordan, , Zeit. f. Phys., Vol. XXXVII, p. 263 (1926). CrossRef | Google Scholar

    † See, for example, Whittaker, Ė. T. and Robinson, G., Calculus of Observations, p. 35. Google Scholar

    ‡ For the first formula see Whittaker, and Robinson, , op. cit., p. 147 Google Scholar (put r = 1 and express the result in central differences); the second follows directly from the Euler-Maclaurin formula (Whittaker, and Eobinson, , op. cit., p. 135 Google Scholar) on putting r = 1 and expressing the differential coefficients in central differences. I am indebted to Mr C. H. Bosanquet for pointing out the advantage of (9·2), involving differences of the derivative of the integrand, with its small fourth order term.

    * It is convenient to speak of the process of the numerical integration of a differential equation as ‘stable’ if a small change in the solution at one point (for example, a numerical slip) does not produce greater changes in later values as the integration proceeds, and as ‘unstable’ when the opposite is the case. Google Scholar
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D.R. Hartree, Proc. Cambridge Phil. Soc. 24, 89 (1928)\\

to:

@@D.R. Hartree,

        Aa
        Aa

    Cited by 771

    Get access

    Volume 24, Issue 1
    January 1928 , pp. 89-110

The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part I. Theory and Methods

    D. R. Hartree (a1)
        DOI: https://doi.org/10.1017/S0305004100011919
        Published online by Cambridge University Press: 24 October 2008

Extract

The paper is concerned with the practical determination of the characteristic values and functions of the wave equation of Schrodinger for a non-Coulomb central field, for which the potential is given as a function of the distance r from the nucleus.

The method used is to integrate a modification of the equation outwards from initial conditions corresponding to a solution finite at r = 0, and inwards from initial conditions corresponding to a solution zero at r = ∞, with a trial value of the parameter (the energy) whose characteristic values are to be determined; the values of this parameter for which the two solutions fit at some convenient intermediate radius are the characteristic values required, and the solutions which so fit are the characteristic functions (§§ 2, 10).

Modifications of the wave equation suitable for numerical work in different parts of the range of r are given (§§ 2, 3, 5), also exact equations for the variation of a solution with a variation in the potential or of the trial value of the energy (§ 4); the use of these variation equations in preference to a complete new integration of the equation for every trial change of field or of the energy parameter avoids a great deal of numerical work.

For the range of r where the deviation from a Coulomb field is inappreciable, recurrence relations between different solutions of the wave equations which are zero at r = ∞, and correspond to terms with different values of the effective and subsidiary quantum numbers, are given and can be used to avoid carrying out the integration in each particular case (§§ 6, 7).

Formulae for the calculation of first order perturbations due to the relativity variation of mass and to the spinning electron are given (§ 8).

The method used for integrating the equations numerically is outlined (§ 9).

    Export citation Request permission 

Copyright

References

    Hide All

    * See, for example, Born, M., Vortesungen über Atommechanik (or the English translation, The Mechanics of the Atom), Ch. III. Google Scholar

    † For a general review, see Fowler, R. H., Nature, Vol. CXIX, p. 90 (1927); CrossRef | Google Scholar for a more detailed treatment, Hund, F., Linienspektren, Ch. III. Google Scholar

    ‡ Schrödinger, E., Ann. der Phys., Vol. LXXIX, pp. 361, 489; Vol. LXXX, p. 437; Vol. LXXXI, p. 109 (1926); CrossRef | Google ScholarPhys. Rev., Vol. XXVIII, p. 1049 (1926). Google Scholar

    § Klein, F., Zeit. f. Phys., Vol. XLI, p. 432 (1927). Google Scholar

    * Waller, I., Nature, Vol. CXX, p. 155 (1927); CrossRef | Google ScholarPhil. Mag. 11. 1927 (Supplement). Google Scholar

    † See Unsöld, A., Ann. der Phys., Vol. LXXXII, p. 355, §§ 5 and 6. Unsöld proves this by considering the energy of an indefinitely small charge in the field of a closed group; it also follows directly for the charge distribution from Unsöld's formulae (67), (69). Google Scholar

    * For example, on the orbital mechanics, Rb, Cu, Ag, Au, have 33 X-ray orbits, and for the neutral atoms of these elements the first d term corresponds to a nonpenetrating 33 orbit. Google Scholar

    † See, for example, Hund, F., op. cit., passim. Google Scholar

    * According to Schrödinger's interpretation of ψ (§ 1) the charge lying in an element of volume defined by dr dθ dø is , the integral being over all space, so that the charge lying between radii r and r + dr is

    the integration of the spherical harmonic factor cancelling out.

    † In general the internal and external orbits with the same energy will not both be quantum orbits, but when they occur it is usually possible (always if integral quantum numbers are used) to obtain an internal and an external quantum orbit with the same quantum numbers. Google Scholar

    * An outline of the method used for the practical numerical integration of the equation for P is given in § 9. Google Scholar

    * Ann. der Phys., Vol. LXXX, p. 443, equation (7′). Google Scholar

    † Whittaker, E. T. and Watson, G. N., Modern Analysis, Ch. XVI. Google Scholar

    ‡ Eddington, A. S., Nature, Vol. CXX, p. 117 (1927). CrossRef | Google Scholar

    § Sugiura, Y., Phil. Mag., Ser. 7, Vol. IV, p. 498 (1927). Google Scholar

    ∥ Whittaker, and Watson, , op. cit., § 16–3. Google Scholar

    † Epstein, P.. Proc. Nat. Acad. Sci., Vol. XII, p. 629 (1926). CrossRef | Google Scholar

    † Waller, I., Zeit. f. Phys., Vol. XXXVIII, p. 635. Google Scholar Using atomic units and the notation of this paper, let P be defined as 2C/n times Waller's, τXn, l, i.e.

    then it follows from Waller's formulae (32′), (33), (34) that

    Now the highest power of x in , is so that, for large τ, P as defined behaves like . Hence if, instead, the arbitrary constant in P is to be chosen so that as (see 7·1), ∫ P2 dp must have the value given here.

    † See, for example, Born, M., op. cit., p. 234 (English translation, p. 204). Google Scholar

    ‡ See, for example, Hund, F., op. cit., p. 74, formula (1). Google Scholar

    * Heisenberg, W. and Jordan, , Zeit. f. Phys., Vol. XXXVII, p. 263 (1926). CrossRef | Google Scholar

    † See, for example, Whittaker, Ė. T. and Robinson, G., Calculus of Observations, p. 35. Google Scholar

    ‡ For the first formula see Whittaker, and Robinson, , op. cit., p. 147 Google Scholar (put r = 1 and express the result in central differences); the second follows directly from the Euler-Maclaurin formula (Whittaker, and Eobinson, , op. cit., p. 135 Google Scholar) on putting r = 1 and expressing the differential coefficients in central differences. I am indebted to Mr C. H. Bosanquet for pointing out the advantage of (9·2), involving differences of the derivative of the integrand, with its small fourth order term.

    * It is convenient to speak of the process of the numerical integration of a differential equation as ‘stable’ if a small change in the solution at one point (for example, a numerical slip) does not produce greater changes in later values as the integration proceeds, and as ‘unstable’ when the opposite is the case. Google Scholar

, Proc. Cambridge Phil. Soc. 24, 89 (1928)@@\\

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M. Kállay and J. Gauss, J. Chem. Phys. 129, 144101 (2008); CCSDT(Q) for ROHF, CCSDT(Q) variants A and B

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M. Kállay and J. Gauss, Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case , J. Chem. Phys. 129, 144101 (2008); CCSDT(Q) for ROHF, CCSDT(Q) variants A and B

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M. Kállay and J. Gauss, J. Chem. Phys. 123, 214105 (2005) \\

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M. Kállay and J. Gauss, Approximate treatment of higher excitations in coupled-cluster theory, J. Chem. Phys. 123, 214105 (2005) \\

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Y.J. Bomble, J.F. Stanton, M. Kállay, and J. Gauss, J. Chem. Phys. 123, 054101 (2005)\\

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Y.J. Bomble, J.F. Stanton, M. Kállay, and J. Gauss, Coupled-cluster methods including noniterative corrections for quadruple excitations, J. Chem. Phys. 123, 054101 (2005)\\

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S.A. Kucharski and R.J. Bartlett, Chem. Phys. Letters 158, 550 (1989)\\

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S.A. Kucharski and R.J. Bartlett, Coupled-cluster methods that include connected quadruple excitations, T4: CCSDTQ-1 and Q(CCSDT), Chem. Phys. Letters 158, 550 (1989)\\

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S.A. Kucharski and R.J. Bartlett, Theor. Chim. Acta 80, 387 (1991)\\

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S.A. Kucharski and R.J. Bartlett, Recursive intermediate factorization and complete computational linearization of the coupled-cluster single, double, triple, and quadruple excitation equations, Theor. Chim. Acta 80, 387 (1991)\\

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N. Oliphant and L. Adamowicz, J. Chem. Phys. 95, 6645 (1991)\\

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N. Oliphant and L. Adamowicz, Coupled‐cluster method truncated at quadruples, J. Chem. Phys. 95, 6645 (1991)\\

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S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 97, 4282 (1992)
D.A. Mattehws and J.F. Stanton, Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations, J. Chem. Phys. 142, 064108 (2015)\\

to:

S.A. Kucharski and R.J. Bartlett, The coupled‐cluster single, double, triple, and quadruple excitation method, J. Chem. Phys. 97, 4282 (1992)
D.A. Matthews and J.F. Stanton, Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations, J. Chem. Phys. 142, 064108 (2015)

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D.A. Mattehws and J.F. Stanton, Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations, J. Chem. Phys. 142, 064108 (2015)\\

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E. Prochnow, M.E. Harding and J. Gauss, J. Chem. Theor. Comp. 6, 2339 (2010)\\

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E. Prochnow, M.E. Harding and J. Gauss, Parallel Calculation of CCSDT and Mk-MRCCSDT Energies, J. Chem. Theor. Comp. 6, 2339 (2010)\\

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J.D. Watts and R.J. Bartlett, J. Chem. Phys. 93, 6104 (1990); UHF implementation\\

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J.D. Watts and R.J. Bartlett, The coupled‐cluster single, double, and triple excitation model for open‐shell single reference functions, J. Chem. Phys. 93, 6104 (1990); UHF implementation\\

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G.E. Scuseria and H.F. Schaefer III, Chem. Phys. Letters 152, 382 (1988)\\

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G.E. Scuseria and H.F. Schaefer III, A new implementation of the full CCSDT model for molecular electronic structure, Chem. Phys. Letters 152, 382 (1988)\\

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J.J. Eriksen, K. Kristensen, T. Kjæegaard, P. Jørgensen, and J. Gauss, A Lagrangian framework for deriving triples and quadruples corrections to the CCSD energy , J. Chem. Phys. 140, 064108 (2014); theory
J.J. Eriksen, P. Jørgensen, and J. Gauss, On the convergence of perturbative coupled cluster triples expansions: Error cancellations in the CCSD(T) model and the importance of amplitude relaxation , J. Chem. Phys. 142, 014102 (2015); implementation for closed-shell systems up to n=4

to:

J.J. Eriksen, K. Kristensen, T. Kjæegaard, P. Jørgensen, and J. Gauss, A Lagrangian framework for deriving triples and quadruples corrections to the CCSD energy, J. Chem. Phys. 140, 064108 (2014); theory
J.J. Eriksen, P. Jørgensen, and J. Gauss, On the convergence of perturbative coupled cluster triples expansions: Error cancellations in the CCSD(T) model and the importance of amplitude relaxation, J. Chem. Phys. 142, 014102 (2015); implementation for closed-shell systems up to n=4

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O. Christiansen, H. Koch, and P. Jørgensen, The second-order approximate coupled cluster singles and doubles model CC2 , Chem. Phys. Letters 243, 409 (1995)

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O. Christiansen, H. Koch, and P. Jørgensen, The second-order approximate coupled cluster singles and doubles model CC2, Chem. Phys. Letters 243, 409 (1995)

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H. Koch, O. Christiansen, P. Jørgensen, A.M. Sanchez de Meras, T. Helgaker, The CC3 model: An iterative coupled cluster approach including connected triples , J. Chem. Phys. 106, 1808 (1997)

to:

H. Koch, O. Christiansen, P. Jørgensen, A.M. Sanchez de Meras, T. Helgaker, The CC3 model: An iterative coupled cluster approach including connected triples, J. Chem. Phys. 106, 1808 (1997)

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J. Noga and R.J. Bartlett, J. Chem. Phys. 86, 7041 (1987), Erratum J. Chem. Phys. 89, 3401 (1988)\\

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J. Noga and R.J. Bartlett, The full CCSDT model for molecular electronic structure, J. Chem. Phys. 86, 7041 (1987), Erratum J. Chem. Phys. 89, 3401 (1988)\\

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H. Koch, O. Christiansen, P. Jørgensen, A.M. Sanchez de Meras, T. Helgaker, J. Chem. Phys. 106, 1808 (1997)\\

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H. Koch, O. Christiansen, P. Jørgensen, A.M. Sanchez de Meras, T. Helgaker, The CC3 model: An iterative coupled cluster approach including connected triples , J. Chem. Phys. 106, 1808 (1997)\\

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O. Christiansen, H. Koch, and P. Jørgensen, The second-order approximate , Chem. Phys. Letters 243, 409 (1995)\\

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J.J. Eriksen, P. Jørgensen, and J. Gauss, On the convergence of perturbative coupled cluster triples expansions: Error cancellations in the CCSD(T) model and the importance of amplitude relaxation , J. Chem. Phys. 142, 014102 (2015); implementation for closed-shell systems up to n=4\\

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J.J. Eriksen, K. Kristensen, T. Kjæegaard, P. Jørgensen, and J. Gauss, A Lagrangian framework for deriving triples and quadruples corrections to the CCSD energy , J. Chem. Phys. 140, 064108 (2014); theory\\

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T.D. Crawford and J.F. Stanton, Int. J. Quant. Chem. 70, 601 (1998) \\

to:

T.D. Crawford and J.F. Stanton, Investigation of an asymmetric triple‐excitation correction for coupled‐cluster energies, Int. J. Quant. Chem. 70, 601 (1998) \\

December 15, 2019, at 05:30 PM by 87.147.177.235 -
Changed lines 148-149 from:

T.D. Crawford and J.F. Stanton,
S.A. Kucharski and R.J. Bartlett, Noniterative energy corrections through fifth-order to the coupled cluster singles and doubles method , J. Chem. Phys. 108, 5243 (1998)\\

to:

T.D. Crawford and J.F. Stanton, Int. J. Quant. Chem. 70, 601 (1998)
S.A. Kucharski and R.J. Bartlett, Noniterative energy corrections through fifth-order to the coupled cluster singles and doubles method, J. Chem. Phys. 108, 5243 (1998)\\

December 15, 2019, at 05:29 PM by 87.147.177.235 -
Changed line 149 from:

S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 108, 5243 (1998)\\

to:

S.A. Kucharski and R.J. Bartlett, Noniterative energy corrections through fifth-order to the coupled cluster singles and doubles method , J. Chem. Phys. 108, 5243 (1998)\\

December 15, 2019, at 05:29 PM by 87.147.177.235 -
Changed line 143 from:

J.F. Stanton, Chem. Phys. Letters 281, 130 (1997); a posteriori rationalization of CCSD(T)\\

to:

J.F. Stanton, Why CCSD(T) works: a different perspective, Chem. Phys. Letters 281, 130 (1997); a posteriori rationalization of CCSD(T)\\

December 15, 2019, at 05:28 PM by 87.147.177.235 -
Changed line 142 from:

R.J. Bartlett, J.D. Watts, S.A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990)\\

to:

R.J. Bartlett, J.D. Watts, S.A. Kucharski, and J. Noga, Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods, Chem. Phys. Lett. 165, 513 (1990)\\

December 15, 2019, at 05:28 PM by 87.147.177.235 -
Changed line 136 from:

M. Urban, J. Noga, S.J. Cole, and R.J. Bartlett, J. Chem. Phys. 83, 4041 (1985)\\

to:

M. Urban, J. Noga, S.J. Cole, and R.J. Bartlett, Towards a full CCSDT model for electron correlation , J. Chem. Phys. 83, 4041 (1985)\\

December 15, 2019, at 05:27 PM by 87.147.177.235 -
Changed line 131 from:

J. Noga, R.J. Bartlett, and M. Urban, Chem. Phys. Letters 134, 126 (1987)\\

to:

J. Noga, R.J. Bartlett, and M. Urban, Towards a full CCSDT model for electron correlation. CCSDT-n models, Chem. Phys. Letters 134, 126 (1987)\\

December 15, 2019, at 05:26 PM by 87.147.177.235 -
Changed line 126 from:

Y.S. Lee, S.A. Kucharski, and R.J. Bartlett, J. Chem. Phys. 81, 5906 (1984)\\

to:

Y.S. Lee, S.A. Kucharski, and R.J. Bartlett, A coupled cluster approach with triple excitations, J. Chem. Phys. 81, 5906 (1984)\\

December 15, 2019, at 05:26 PM by 87.147.177.235 -
Changed line 121 from:

C. Hampel, K.A. Peterson, and H.-J. Werner, Chem. Phys. Letters 190, 1 (1992)\\

to:

C. Hampel, K.A. Peterson, and H.-J. Werner, A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods, Chem. Phys. Letters 190, 1 (1992)\\

December 15, 2019, at 05:26 PM by 87.147.177.235 -
Changed line 120 from:

J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, J. Chem. Phys. 94, 4334 (1991); implementation in CFour\\

to:

J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, A direct product decomposition approach for symmetry exploitation in many‐body methods. I. Energy calculations , J. Chem. Phys. 94, 4334 (1991); implementation in CFour\\

December 15, 2019, at 05:25 PM by 87.147.177.235 -
Changed line 119 from:

G.E. Scuseria, A.C. Scheiner, T.J. Lee, J.E. Rice, and H.F. Schaefer III, J. Chem. Phys. 86, 2881 (1987)\\

to:

G.E. Scuseria, A.C. Scheiner, T.J. Lee, J.E. Rice, and H.F. Schaefer III, Electron correlation theories and their application to the study of simple reaction potential surfaces, J. Chem. Phys. 86, 2881 (1987)\\

December 15, 2019, at 05:24 PM by 87.147.177.235 -
Changed line 109 from:

J.A. Pople, R. Krishnan, H.B. Schlegel, and J.S. Binkley, Int. J. Quantum Chem.14, 545 (1978)\\

to:

J.A. Pople, R. Krishnan, H.B. Schlegel, and J.S. Binkley, Electron correlation theories and their application to the study of simple reaction potential surfaces, Int. J. Quantum Chem.14, 545 (1978)\\

December 15, 2019, at 05:24 PM by 87.147.177.235 -
Changed line 108 from:

R.J. Bartlett and G.D. Purvis III, Int. J. Quantum Chem. 14, 561 (1978)\\

to:

R.J. Bartlett and G.D. Purvis III, Many‐body perturbation theory, coupled‐pair many‐electron theory, and the importance of quadruple excitations for the correlation problem, Int. J. Quantum Chem. 14, 561 (1978)\\

December 15, 2019, at 01:48 PM by 87.147.177.235 -
Changed line 141 from:

K. Raghavachari, G.W. Trucks, J.A. Pople and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989)\\

to:

K. Raghavachari, G.W. Trucks, J.A. Pople and M. Head-Gordon, A fifth-order perturbation comparison of electron correlation theories, Chem. Phys. Lett. 157, 479 (1989)\\

December 15, 2019, at 01:48 PM by 87.147.177.235 -
Changed line 114 from:

G.D.Purvis III and R.J.Bartlett, J. Chem. Phys. 76, 1910 (1982)\\

to:

G.D.Purvis III and R.J.Bartlett, A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples, J. Chem. Phys. 76, 1910 (1982)\\

August 18, 2019, at 05:23 PM by 87.147.181.108 -
February 27, 2018, at 12:16 PM by MEH -
Changed lines 205-208 from:

J.J. Eriksen, K. Kristensen, T. Kjaeregaard, P. Jørgensen, and J. Gauss, J. Chem. Phys. 140, 064108 (2014); theory
J.J. Eriksen, D.A. Mattehws, P. Jørgensen, and J. Gauss, J. Chem. Phys. 143, 041101 (2015); implementation for closed-shell systems up to n=4

to:

J.J. Eriksen, K. Kristensen, T. Kjaeregaard, P. Jørgensen, and J. Gauss, J. Chem. Phys. 140, 064108 (2014); theory
J.J. Eriksen, D.A. Mattehws, P. Jørgensen, and J. Gauss, J. Chem. Phys. 143, 041101 (2015); implementation for closed-shell systems up to n=4

Changed lines 211-215 from:

M. Kállay and P.R. Surján, J. Chem. Phys. 115, 2945 (2001)
J. Olsen, J. Chem. Phys. 113, 7140 (2000)
S. Hirata, J. Phys. Chem. A 107, 9887 (2003)

to:

M. Kállay and P.R. Surján, J. Chem. Phys. 115, 2945 (2001)
J. Olsen, J. Chem. Phys. 113, 7140 (2000)
S. Hirata, J. Phys. Chem. A 107, 9887 (2003)

Changed lines 221-223 from:

M. Rittby and R.J. Bartlett, J. Phys. Chem. 92, 3033 (1988)

to:

M. Rittby and R.J. Bartlett, J. Phys. Chem. 92, 3033 (1988)

Changed lines 226-229 from:

J. Gauss, W.J. Lauderdale, J.F. Stanton, J.D. Watts, R.J. Bartlett, Chem. Phys. Letters 182, 207 (1991)
J.D. Watts, J. Gauss, and R.J. Bartlett, J. Chem. Phys. 98, 8718 (1993)

to:

J. Gauss, W.J. Lauderdale, J.F. Stanton, J.D. Watts, R.J. Bartlett, Chem. Phys. Letters 182, 207 (1991)
J.D. Watts, J. Gauss, and R.J. Bartlett, J. Chem. Phys. 98, 8718 (1993)

Changed lines 232-236 from:

P.J. Knowles, C.Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993); Erratum J. Chem. Phys. 112, 3106 (2000)
P. Neogrady, M. Urban, and I. Hubac, J. Chem. Phys. 100, 3706 (1994)
P.G. Szalay and J. Gauss, J. Chem. Phys. 107, 9028 (1997)

to:

P.J. Knowles, C.Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993); Erratum J. Chem. Phys. 112, 3106 (2000)
P. Neogrady, M. Urban, and I. Hubac, J. Chem. Phys. 100, 3706 (1994)
P.G. Szalay and J. Gauss, J. Chem. Phys. 107, 9028 (1997)

Changed lines 239-243 from:

P.G. Szalay and J. Gauss, J. Chem. Phys. 107, 9028 (1997)
P.G. Szalay and J. Gauss, J. Chem. Phys. 112, 4027 (1999)
I. Berente, P.G. Szalay, and J. Gauss, J. Chem. Phys. 117, 7872 (2003)

to:

P.G. Szalay and J. Gauss, J. Chem. Phys. 107, 9028 (1997)
P.G. Szalay and J. Gauss, J. Chem. Phys. 112, 4027 (1999)
I. Berente, P.G. Szalay, and J. Gauss, J. Chem. Phys. 117, 7872 (2003)

Changed lines 246-248 from:

M. Heckert, O. Heun, J. Gauss, and P.G. Szalay, J. Chem. Phys. 124, 124105 (2006)

to:

M. Heckert, O. Heun, J. Gauss, and P.G. Szalay, J. Chem. Phys. 124, 124105 (2006)

Changed lines 251-254 from:

R.A. Chiles and C.E. Dykstra, J. Chem. Phys. 74, 4544 (1981)
J.F. Stanton, J. Gauss, and R.J. Bartlett, J. Chem. Phys. 97, 5554 (1992)

to:

R.A. Chiles and C.E. Dykstra, J. Chem. Phys. 74, 4544 (1981)
J.F. Stanton, J. Gauss, and R.J. Bartlett, J. Chem. Phys. 97, 5554 (1992)

Changed lines 257-259 from:

G.E. Scuseria and H.F. Schaefer III, Chem. Phys. Lett. 142, 354 (1987)

to:

G.E. Scuseria and H.F. Schaefer III, Chem. Phys. Lett. 142, 354 (1987)

Changed lines 262-264 from:

J.A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987)

to:

J.A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987)

Changed lines 267-270 from:

R.J. Bartlett, S.A. Kucharski, and J. Noga, Chem. Phys. Lett. 155, 133 (1989)
J.D. Watts, G.W. Trucks, and R.J. Bartlett, Chem. Phys. Lett. 157, 359 (1989)

to:

R.J. Bartlett, S.A. Kucharski, and J. Noga, Chem. Phys. Lett. 155, 133 (1989)
J.D. Watts, G.W. Trucks, and R.J. Bartlett, Chem. Phys. Lett. 157, 359 (1989)

Changed lines 273-278 from:

U.S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 101, 6171 (1999)
F.A. Evangelista, W.D. Allen, and H.F. Schaefer III, J. Chem. Phys. 127, 024102 (2007)
F.A. Evangelista, A.D. Simmonett, W.D. Allen, H.F. Schaefer III, and J. Gauss, J. Chem. Phys. 128, 124104 (2008)
F.A. Evangelista, E. Prochnow, J. Gauss, and H.F. Schaefer III, J. Chem. Phys. 132, 074107 (2010)

to:

U.S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 101, 6171 (1999)
F.A. Evangelista, W.D. Allen, and H.F. Schaefer III, J. Chem. Phys. 127, 024102 (2007)
F.A. Evangelista, A.D. Simmonett, W.D. Allen, H.F. Schaefer III, and J. Gauss, J. Chem. Phys. 128, 124104 (2008)
F.A. Evangelista, E. Prochnow, J. Gauss, and H.F. Schaefer III, J. Chem. Phys. 132, 074107 (2010)

Changed lines 281-283 from:

E. Prochnow, M.E. Harding, and J. Gauss, J. Chem. Theor. Comp. 6, 2339 (2010)

to:

E. Prochnow, M.E. Harding, and J. Gauss, J. Chem. Theor. Comp. 6, 2339 (2010)

Changed line 286 from:

F. Wang, J. Gauss, and C. van Wüllen, J. Chem. Phys. 129, 064113 (2008)

to:

F. Wang, J. Gauss, and C. van Wüllen, J. Chem. Phys. 129, 064113 (2008)

February 25, 2018, at 11:40 AM by MEH -
Changed lines 12-15 from:

C.C.J. Roothaan, Rev. Mod. Phys. 23, 69 (1951)
G.G. Hall, Proc. Roy. Soc. A205, 541 (1951)

to:

C.C.J. Roothaan, Rev. Mod. Phys. 23, 69 (1951)
G.G. Hall, Proc. Roy. Soc. A205, 541 (1951)

Changed lines 18-20 from:

J.A. Pople and R.K. Nesbet, J. Chem. Phys. 22, 571 (1954)

to:

J.A. Pople and R.K. Nesbet, J. Chem. Phys. 22, 571 (1954)

Changed lines 23-25 from:

C.C.J. Roothaan, Rev. Mod. Phys. 32, 179 (1960)

to:

C.C.J. Roothaan, Rev. Mod. Phys. 32, 179 (1960)

Changed line 28 from:

A.C. Wahl and G. Das, Adv. Quant. Chem. 5, 261 (1970)\\

to:

A.C. Wahl and G. Das, Adv. Quant. Chem. 5, 261 (1970)\\

Changed lines 34-37 from:

H.J.Aa. Jensen and P. Jørgensen, J. Chem. Phys. 80, 1204 (1980)
F. Lipparini and J. Gauss, J. Chem. Theor. Comp. 12, 4284 (2016); implementation in CFour

to:

H.J.Aa. Jensen and P. Jørgensen, J. Chem. Phys. 80, 1204 (1980)
F. Lipparini and J. Gauss, J. Chem. Theor. Comp. 12, 4284 (2016); implementation in CFour

Changed lines 40-42 from:

P. Pulay, J. Comp. Chem. 3, 556 (1982)

to:

P. Pulay, J. Comp. Chem. 3, 556 (1982)

Changed lines 48-51 from:

R.J. Bartlett, Ann. Rev. Phys. Chem.32, 359 (1981)
D. Cremer, in Encyclopedia of Computational Chemistry, Eds.: P.v.R. Schleyer et al., (Wiley, 1998), p. 1706

to:

R.J. Bartlett, Ann. Rev. Phys. Chem.32, 359 (1981)
D. Cremer, in Encyclopedia of Computational Chemistry, Eds.: P.v.R. Schleyer et al., (Wiley, 1998), p. 1706

Changed lines 54-56 from:

C. Møller and M.S. Plesset, Phys. Rev. 46, 618 (1934)

to:

C. Møller and M.S. Plesset, Phys. Rev. 46, 618 (1934)

Changed lines 59-67 from:

R.J. Bartlett and D.M. Silver, Phys. Rev. A10, 1927 (1974)
R.J. Bartlett and D.M. Silver, J. Chem. Phys. 62, 3258 (1975)
R.J. Bartlett and D.M. Silver, J. Chem. Phys. 64, 4578 (1976)
R.J. Bartlett and I. Shavitt, Chem. Phys. Lett. 50, 190 (1977)
J.A. Pople, J.S. Binkley, and R. Seeger, Int. J. Quant. Chem. Symp. 10, 1 (1976)
R. Krishnan and J.A. Pople, Int. J. Quant. Chem. 14, 91 (1978) (MP4(SDQ)
R. Krishnan, M.J. Frisch, and J.A. Pople, J. Chem. Phys. 72, 4244 (1980)

to:

R.J. Bartlett and D.M. Silver, Phys. Rev. A10, 1927 (1974)
R.J. Bartlett and D.M. Silver, J. Chem. Phys. 62, 3258 (1975)
R.J. Bartlett and D.M. Silver, J. Chem. Phys. 64, 4578 (1976)
R.J. Bartlett and I. Shavitt, Chem. Phys. Lett. 50, 190 (1977)
J.A. Pople, J.S. Binkley, and R. Seeger, Int. J. Quant. Chem. Symp. 10, 1 (1976)
R. Krishnan and J.A. Pople, Int. J. Quant. Chem. 14, 91 (1978) (MP4(SDQ)
R. Krishnan, M.J. Frisch, and J.A. Pople, J. Chem. Phys. 72, 4244 (1980)

Changed lines 70-73 from:

W.J. Lauderdale, J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, Chem. Phys. Lett. 187, 21 (1991)
W.J. Lauderdale, J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, J. Chem. Phys. 97, 6606 (1992)

to:

W.J. Lauderdale, J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, Chem. Phys. Lett. 187, 21 (1991)
W.J. Lauderdale, J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, J. Chem. Phys. 97, 6606 (1992)

Changed lines 76-78 from:

P.J. Knowles, J.S. Andrews, R.D. Amos, N.C. Handy, and J.A. Pople, Chem. Phys. Lett. 186, 130 (1991)

to:

P.J. Knowles, J.S. Andrews, R.D. Amos, N.C. Handy, and J.A. Pople, Chem. Phys. Lett. 186, 130 (1991)

Changed lines 84-86 from:

I. Shavitt and R.J. Bartlett, Many-Body Methods in Chemistry and Physics, (Cambridge Molecular Science, Cambridge, 2009)

to:

I. Shavitt and R.J. Bartlett, Many-Body Methods in Chemistry and Physics, (Cambridge Molecular Science, Cambridge, 2009)

Changed lines 89-90 from:

R.J. Bartlett, J. Phys. Chem. 93, 1697 (1989)
R.J. Bartlett and J.F. Stanton, Rev. Comp. Chem. 5, 65 (1994)\\

to:

R.J. Bartlett, J. Phys. Chem. 93, 1697 (1989)
R.J. Bartlett and J.F. Stanton, Rev. Comp. Chem. 5, 65 (1994)\\

Changed lines 92-97 from:

R.J. Bartlett, in Modern Electronic Structure Theory, Ed.: D.R. Yarkony (World Scientific, Singapore, 1995), p. 1047
J. Gauss, in Encyclopedia of Computational Chemistry, Eds.: P.v.R. Schleyer et al. (Wiley, New York, 1998)), p. 615
T.D. Crawford and H.F. Schaefer III, Rev. Comp. Chem. 14, 33 (2000)
R.J. Bartlett and M. Musial, Rev. Mod. Phys. 79, 291 (2007)

to:

R.J. Bartlett, in Modern Electronic Structure Theory, Ed.: D.R. Yarkony (World Scientific, Singapore, 1995), p. 1047
J. Gauss, in Encyclopedia of Computational Chemistry, Eds.: P.v.R. Schleyer et al. (Wiley, New York, 1998)), p. 615
T.D. Crawford and H.F. Schaefer III, Rev. Comp. Chem. 14, 33 (2000)
R.J. Bartlett and M. Musial, Rev. Mod. Phys. 79, 291 (2007)

Changed lines 100-103 from:

J. Cizek, J. Chem. Phys. 45, 4256 (1966)
J. Cizek, Adv. Chem. Phys. 14, 35 (1966)

to:

J. Cizek, J. Chem. Phys. 45, 4256 (1966)
J. Cizek, Adv. Chem. Phys. 14, 35 (1966)

Changed lines 108-111 from:

R.J. Bartlett and G.D. Purvis III, Int. J. Quantum Chem. 14, 561 (1978)
J.A. Pople, R. Krishnan, H.B. Schlegel, and J.S. Binkley, Int. J. Quantum Chem.14, 545 (1978)

to:

R.J. Bartlett and G.D. Purvis III, Int. J. Quantum Chem. 14, 561 (1978)
J.A. Pople, R. Krishnan, H.B. Schlegel, and J.S. Binkley, Int. J. Quantum Chem.14, 545 (1978)

Changed lines 114-116 from:

G.D.Purvis III and R.J.Bartlett, J. Chem. Phys. 76, 1910 (1982)

to:

G.D.Purvis III and R.J.Bartlett, J. Chem. Phys. 76, 1910 (1982)

Changed lines 119-123 from:

G.E. Scuseria, A.C. Scheiner, T.J. Lee, J.E. Rice, and H.F. Schaefer III, J. Chem. Phys. 86, 2881 (1987)
J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, J. Chem. Phys. 94, 4334 (1991); implementation in CFour
C. Hampel, K.A. Peterson, and H.-J. Werner, Chem. Phys. Letters 190, 1 (1992)

to:

G.E. Scuseria, A.C. Scheiner, T.J. Lee, J.E. Rice, and H.F. Schaefer III, J. Chem. Phys. 86, 2881 (1987)
J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, J. Chem. Phys. 94, 4334 (1991); implementation in CFour
C. Hampel, K.A. Peterson, and H.-J. Werner, Chem. Phys. Letters 190, 1 (1992)

Changed lines 126-128 from:

Y.S. Lee, S.A. Kucharski, and R.J. Bartlett, J. Chem. Phys. 81, 5906 (1984)

to:

Y.S. Lee, S.A. Kucharski, and R.J. Bartlett, J. Chem. Phys. 81, 5906 (1984)

Changed lines 131-133 from:

J. Noga, R.J. Bartlett, and M. Urban, Chem. Phys. Letters 134, 126 (1987)

to:

J. Noga, R.J. Bartlett, and M. Urban, Chem. Phys. Letters 134, 126 (1987)

Changed lines 136-138 from:

M. Urban, J. Noga, S.J. Cole, and R.J. Bartlett, J. Chem. Phys. 83, 4041 (1985)

to:

M. Urban, J. Noga, S.J. Cole, and R.J. Bartlett, J. Chem. Phys. 83, 4041 (1985)

Changed lines 141-145 from:

K. Raghavachari, G.W. Trucks, J.A. Pople and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989)
R.J. Bartlett, J.D. Watts, S.A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990)
J.F. Stanton, Chem. Phys. Letters 281, 130 (1997); a posteriori rationalization of CCSD(T)

to:

K. Raghavachari, G.W. Trucks, J.A. Pople and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989)
R.J. Bartlett, J.D. Watts, S.A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990)
J.F. Stanton, Chem. Phys. Letters 281, 130 (1997); a posteriori rationalization of CCSD(T)

Changed lines 148-151 from:

T.D. Crawford and J.F. Stanton, Int. J. Quant. Chem. 70, 601 (1998)
S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 108, 5243 (1998)

to:

T.D. Crawford and J.F. Stanton,
S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 108, 5243 (1998)

Changed lines 154-157 from:

J.J. Eriksen, K. Kristensen, T. Kjæegaard, P. Jørgensen, and J. Gauss, J. Chem. Phys. 140, 064108 (2014); theory
J.J. Eriksen, P. Jørgensen, and J. Gauss, J. Chem. Phys. 142, 014102 (2015); implementation for closed-shell systems up to n=4

to:

J.J. Eriksen, K. Kristensen, T. Kjæegaard, P. Jørgensen, and J. Gauss, J. Chem. Phys. 140, 064108 (2014); theory
J.J. Eriksen, P. Jørgensen, and J. Gauss, J. Chem. Phys. 142, 014102 (2015); implementation for closed-shell systems up to n=4

Changed lines 163-165 from:

O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Letters 243, 409 (1995)

to:

O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Letters 243, 409 (1995)

Changed lines 168-170 from:

H. Koch, O. Christiansen, P. Jørgensen, A.M. Sanchez de Meras, T. Helgaker, J. Chem. Phys. 106, 1808 (1997)

to:

H. Koch, O. Christiansen, P. Jørgensen, A.M. Sanchez de Meras, T. Helgaker, J. Chem. Phys. 106, 1808 (1997)

Changed lines 173-177 from:

J. Noga and R.J. Bartlett, J. Chem. Phys. 86, 7041 (1987), Erratum J. Chem. Phys. 89, 3401 (1988)
G.E. Scuseria and H.F. Schaefer III, Chem. Phys. Letters 152, 382 (1988)
J.D. Watts and R.J. Bartlett, J. Chem. Phys. 93, 6104 (1990); UHF implementation

to:

J. Noga and R.J. Bartlett, J. Chem. Phys. 86, 7041 (1987), Erratum J. Chem. Phys. 89, 3401 (1988)
G.E. Scuseria and H.F. Schaefer III, Chem. Phys. Letters 152, 382 (1988)
J.D. Watts and R.J. Bartlett, J. Chem. Phys. 93, 6104 (1990); UHF implementation

Changed lines 180-181 from:

E. Prochnow, M.E. Harding and J. Gauss, J. Chem. Theor. Comp. 6, 2339 (2010)

to:

E. Prochnow, M.E. Harding and J. Gauss, J. Chem. Theor. Comp. 6, 2339 (2010)

Changed lines 186-190 from:

S.A. Kucharski and R.J. Bartlett, Theor. Chim. Acta 80, 387 (1991)
N. Oliphant and L. Adamowicz, J. Chem. Phys. 95, 6645 (1991)
S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 97, 4282 (1992)

to:

S.A. Kucharski and R.J. Bartlett, Theor. Chim. Acta 80, 387 (1991)
N. Oliphant and L. Adamowicz, J. Chem. Phys. 95, 6645 (1991)
S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 97, 4282 (1992)

Changed lines 193-195 from:

S.A. Kucharski and R.J. Bartlett, Chem. Phys. Letters 158, 550 (1989)

to:

S.A. Kucharski and R.J. Bartlett, Chem. Phys. Letters 158, 550 (1989)

Changed lines 198-200 from:

Y.J. Bomble, J.F. Stanton, M. Kállay, and J. Gauss, J. Chem. Phys. 123, 054101 (2005)
M. Kállay and J. Gauss, J. Chem. Phys. 123, 214105 (2005)
M. Kállay and J. Gauss, J. Chem. Phys. 129, 144101 (2008); CCSDT(Q) for ROHF, CCSDT(Q) variants A and B

to:

Y.J. Bomble, J.F. Stanton, M. Kállay, and J. Gauss, J. Chem. Phys. 123, 054101 (2005)
M. Kállay and J. Gauss, J. Chem. Phys. 123, 214105 (2005)
M. Kállay and J. Gauss, J. Chem. Phys. 129, 144101 (2008); CCSDT(Q) for ROHF, CCSDT(Q) variants A and B

February 25, 2018, at 11:35 AM by MEH -
Changed lines 6-7 from:

D.R. Hartree, Proc. Cambridge Phil. Soc. 24, 89 (1928)
V. Fock, Z. Phys. 61, 126 (1930)

to:

D.R. Hartree, Proc. Cambridge Phil. Soc. 24, 89 (1928)
V. Fock, Z. Phys. 61, 126 (1930)

August 18, 2017, at 02:41 PM by 134.93.202.33 -
Changed line 205 from:

J.J. Eriksen, K. Kristensen, T. Kjaeregaard, P. Jørgensen, and J. Gauss, J. Chem. Phys. 140, 064108 (2014); theory\\

to:

J.J. Eriksen, K. Kristensen, T. Kjaeregaard, P. Jørgensen, and J. Gauss, J. Chem. Phys. 140, 064108 (2014); theory\\

August 18, 2017, at 02:37 PM by 134.93.202.33 -
Changed line 148 from:

T.D. Crawford and J.F. Stanton, Int. J. Quant. Chem. 70, 601 (1998) \\

to:

T.D. Crawford and J.F. Stanton, Int. J. Quant. Chem. 70, 601 (1998) \\

August 18, 2017, at 02:28 PM by 134.93.202.33 -
March 01, 2017, at 02:29 PM by 134.93.202.33 -
Changed lines 232-236 from:

P.J. Knowles, C.Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993); Erratum J. Chem. Phys. 112, 3106 (2000)
P. Neogrady, M. Urban, and I. Hubac, J. Chem. Phys. 100, 3706 (1994)
P.G. Szalay and J. Gauss, J. Chem. Phys. 107, 9028 (1997)

to:

P.J. Knowles, C.Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993); Erratum J. Chem. Phys. 112, 3106 (2000)
P. Neogrady, M. Urban, and I. Hubac, J. Chem. Phys. 100, 3706 (1994)
P.G. Szalay and J. Gauss, J. Chem. Phys. 107, 9028 (1997)

Changed lines 239-240 from:

P.G. Szalay and J. Gauss, J. Chem. Phys. 107, 9028 (1997)
P.G. Szalay and J. Gauss, J. Chem. Phys. 111, 4027 (1999)\\

to:

P.G. Szalay and J. Gauss, J. Chem. Phys. 107, 9028 (1997)
P.G. Szalay and J. Gauss, J. Chem. Phys. 112, 4027 (1999)\\

Changed lines 251-254 from:

R.A. Chiles and C.E. Dykstra, J. Chem. Phys. 74, 4544 (1981)
J.F. Stanton, J. Gauss, and R.J. Bartlett, J. Chem. Phys. 97, 5554 (1992)

to:

R.A. Chiles and C.E. Dykstra, J. Chem. Phys. 74, 4544 (1981)
J.F. Stanton, J. Gauss, and R.J. Bartlett, J. Chem. Phys. 97, 5554 (1992)

Changed lines 262-264 from:

J.A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987)

to:

J.A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987)

Changed lines 276-278 from:

F.A. Evangelista, E. Prochnow, J. Gauss, and H.F. Schaefer III, J. Chem. Phys. 132, 074107 (2010)

to:

F.A. Evangelista, E. Prochnow, J. Gauss, and H.F. Schaefer III, J. Chem. Phys. 132, 074107 (2010)

Changed line 281 from:

E. Prochnow, M.E. Harding, and J. Gauss, J. Chem. Theor. Comp., 6, 2339 (2010)\\

to:

E. Prochnow, M.E. Harding, and J. Gauss, J. Chem. Theor. Comp. 6, 2339 (2010)\\

March 01, 2017, at 02:19 PM by 134.93.202.33 -
Changed lines 35-37 from:

F. Lipparini and J. Gauss, J. Chem. Theor. Comp. 12, 4284 (2016)

to:

F. Lipparini and J. Gauss, J. Chem. Theor. Comp. 12, 4284 (2016); implementation in CFour

Changed line 120 from:

J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, J. Chem. Phys. 94, 4334 (1991) (relevant for CFour)\\

to:

J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, J. Chem. Phys. 94, 4334 (1991); implementation in CFour\\

Changed lines 175-177 from:

J.D. Watts and R.J. Bartlett, J. Chem. Phys. 93, 6104 (1990) (UHF implementation)

to:

J.D. Watts and R.J. Bartlett, J. Chem. Phys. 93, 6104 (1990); UHF implementation

Changed line 200 from:

M. Kállay and J. Gauss, J. Chem. Phys. 129, 144101 (2008) (CCSDT(Q) for ROHF, CCSDT(Q) variants A and B)

to:

M. Kállay and J. Gauss, J. Chem. Phys. 129, 144101 (2008); CCSDT(Q) for ROHF, CCSDT(Q) variants A and B

March 01, 2017, at 02:17 PM by 134.93.202.33 -
Changed lines 148-149 from:

T.D. Crawford and J.F. Stanton, Int. J. Quant. Chem. 70. 601 (1998)
S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 108., 5243 (1998)\\

to:

T.D. Crawford and J.F. Stanton, Int. J. Quant. Chem. 70, 601 (1998)
S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 108, 5243 (1998)\\

March 01, 2017, at 02:15 PM by 134.93.202.33 -
Changed lines 32-33 from:

complete-actve space SCF (CASSCF)

to:

complete-active space SCF (CASSCF)

Changed line 57 from:

many-body perturbation theory (also known as Moller-Plesset perturbation theory) \\

to:

many-body perturbation theory (also known as Møller-Plesset perturbation theory) \\

March 01, 2017, at 02:12 PM by 134.93.202.33 -
Changed lines 60-61 from:

R.J. Bartlett and D.M. Silver, J. Chem. Phys. 62, 3258 (1975)
R.J. Bartlett and D.M. Silver, J. Chem. Phys. 64, 4578 (1976)\\

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R.J. Bartlett and D.M. Silver, J. Chem. Phys. 62, 3258 (1975)
R.J. Bartlett and D.M. Silver, J. Chem. Phys. 64, 4578 (1976)\\

Changed lines 71-73 from:

W.J. Lauderdale, J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, J. Chem. Phys. 97, 6606 (1992)

to:

W.J. Lauderdale, J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, J. Chem. Phys. 97, 6606 (1992)

Changed lines 175-177 from:

J.D. Watts and R.J. Bartlett, J. Chem. Phys. 93, 6104 (1990) (UHF implementation)

to:

J.D. Watts and R.J. Bartlett, J. Chem. Phys. 93, 6104 (1990) (UHF implementation)

Changed line 187 from:

N. Oliphant and L. Adamowicz, J. Chem. Phys. 95, 6645 (1991)\\

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N. Oliphant and L. Adamowicz, J. Chem. Phys. 95, 6645 (1991)\\

Changed line 200 from:

M. Kállay and J. Gauss, J. Chem. Phys. 129, 144101 (2008) (CCSDT(Q) for ROHF, CCSDT(Q) variants A and B)

to:

M. Kállay and J. Gauss, J. Chem. Phys. 129, 144101 (2008) (CCSDT(Q) for ROHF, CCSDT(Q) variants A and B)

February 28, 2017, at 09:43 AM by 79.206.234.36 -
Added line 217:
February 28, 2017, at 09:42 AM by 79.206.234.36 -
Added lines 202-208:

CCSDT(Q-n) methods
J.J. Eriksen, K. Kristensen, T. Kjaeregaard, P. Jørgensen, and J. Gauss, J. Chem. Phys. 140, 064108 (2014); theory
J.J. Eriksen, D.A. Mattehws, P. Jørgensen, and J. Gauss, J. Chem. Phys. 143, 041101 (2015); implementation for closed-shell systems up to n=4

Changed lines 215-219 from:

CCSDT(Q-n) methods
J.J. Eriksen, K. Kristensen, T. Kjaeregaard, P. Jørgensen, and J. Gauss, J. Chem. Phys. 140, 064108 (2014); theory
J.J. Eriksen, D.A. Mattehws, P. Jørgensen, and J. Gauss, J. Chem. Phys. 143, 041101 (2015); implementation for closed-shell systems up to n=4

to:
Deleted line 216:
February 28, 2017, at 09:41 AM by 79.206.234.36 -
Changed lines 208-211 from:

CCSD(T-n) and CCSD(TQ-n) methods
J.J. Eriksen, K. Kristensen, T. Kjaeregaard, P. Jørgensen, and J. Gauss, J. Chem. Phys. 140, 064108 (2014)
J.J. Eriksen, P. Jørgensen, and J. Gauss, J. Chem. Phys. 142, 014102 (2015)

to:

CCSDT(Q-n) methods
J.J. Eriksen, K. Kristensen, T. Kjaeregaard, P. Jørgensen, and J. Gauss, J. Chem. Phys. 140, 064108 (2014); theory
J.J. Eriksen, D.A. Mattehws, P. Jørgensen, and J. Gauss, J. Chem. Phys. 143, 041101 (2015); implementation for closed-shell systems up to n=4

February 28, 2017, at 09:37 AM by 79.206.234.36 -
Changed line 155 from:

J.J. Eriksen, P. Jørgensen, and J. Gauss, J. Chem. Phys. 142, 014102 (2015); implementation for closed-shell systems\\

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J.J. Eriksen, P. Jørgensen, and J. Gauss, J. Chem. Phys. 142, 014102 (2015); implementation for closed-shell systems up to n=4\\

February 28, 2017, at 09:36 AM by 79.206.234.36 -
Deleted line 146:
February 28, 2017, at 09:36 AM by 79.206.234.36 -
Changed line 149 from:

T.D. Crawford and J.F. Stanton Int. J. Quant. Chem. 70. 601 (1998) \\

to:

T.D. Crawford and J.F. Stanton, Int. J. Quant. Chem. 70. 601 (1998) \\

Changed lines 155-156 from:

J.J. Eriksen, K. Kristensen, T. Kjæegaard, P. Jørgensen, and J. Gauss J. Chem. Phys. 140, 064108 (2014); theory

to:

J.J. Eriksen, K. Kristensen, T. Kjæegaard, P. Jørgensen, and J. Gauss, J. Chem. Phys. 140, 064108 (2014); theory
J.J. Eriksen, P. Jørgensen, and J. Gauss, J. Chem. Phys. 142, 014102 (2015); implementation for closed-shell systems\\

February 28, 2017, at 09:33 AM by 79.206.234.36 -
Added lines 154-156:

J.J. Eriksen, K. Kristensen, T. Kjæegaard, P. Jørgensen, and J. Gauss J. Chem. Phys. 140, 064108 (2014); theory

February 28, 2017, at 09:30 AM by 79.206.234.36 -
Changed lines 114-116 from:

G.D.Purvis III and R.J.Bartlett, J. Chem. Phys. 76, 1910 (1982)

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G.D.Purvis III and R.J.Bartlett, J. Chem. Phys. 76, 1910 (1982)

Changed line 119 from:

G.E. Scuseria, A.C. Scheiner, T.J. Lee, J.E. Rice, and H.F. Schaefer III, J. Chem. Phys. 86, 2881 (1987)\\

to:

G.E. Scuseria, A.C. Scheiner, T.J. Lee, J.E. Rice, and H.F. Schaefer III, J. Chem. Phys. 86, 2881 (1987)\\

Changed lines 126-128 from:

Y.S. Lee, S.A. Kucharski, and R.J. Bartlett, J. Chem. Phys. 81}, 5906 (1984)

to:

Y.S. Lee, S.A. Kucharski, and R.J. Bartlett, J. Chem. Phys. 81, 5906 (1984)

Changed lines 136-138 from:

M. Urban, J. Noga, S.J. Cole, and R.J. Bartlett, J. Chem. Phys. 83, 4041 (1985)

to:

M. Urban, J. Noga, S.J. Cole, and R.J. Bartlett, J. Chem. Phys. 83, 4041 (1985)

Changed line 166 from:

H. Koch, O. Christiansen, P. Jørgensen, A.M. Sanchez de Meras, T. Helgaker, J. Chem. Phys. 106, 1808 (1997)\\

to:

H. Koch, O. Christiansen, P. Jørgensen, A.M. Sanchez de Meras, T. Helgaker, J. Chem. Phys. 106, 1808 (1997)\\

February 28, 2017, at 09:25 AM by 79.206.234.36 -
Changed lines 108-109 from:

R.J. Bartlett and G.D. Purvis III, Int. J. Quantum Chem. 14, 561 (1978)
J.A. Pople, R. Krishnan, H.B. Schlegel, and J.S. Binkley, Int. J. Quantum Chem.14, 545 (1978)\\

to:

R.J. Bartlett and G.D. Purvis III, Int. J. Quantum Chem. 14, 561 (1978)
J.A. Pople, R. Krishnan, H.B. Schlegel, and J.S. Binkley, Int. J. Quantum Chem.14, 545 (1978)\\

February 28, 2017, at 09:23 AM by 79.206.234.36 -
Changed line 89 from:

R.J. Bartlett, J. Phys. Chem. 93, 1697 (1989)\\

to:

R.J. Bartlett, J. Phys. Chem. 93, 1697 (1989)\\

Changed line 94 from:

T.D. Crawford and H.F. Schaefer III, Rev. Comp. Chem. 14, 33 (2000)\\

to:

T.D. Crawford and H.F. Schaefer III, Rev. Comp. Chem. 14, 33 (2000)\\

February 28, 2017, at 09:21 AM by 79.206.234.36 -
Changed line 90 from:

R.J. Bartlett and J.F. Stanton, Rev. Comp. Chem. 5, 65 (1994)\\

to:

R.J. Bartlett and J.F. Stanton, Rev. Comp. Chem. 5, 65 (1994)\\

February 28, 2017, at 09:19 AM by 79.206.234.36 -
Changed line 178 from:

E. Prochnow, M.E. Harding and J. Gauss, J. Chem. Theor. Comp., 6, 2339 (2010)\\

to:

E. Prochnow, M.E. Harding and J. Gauss, J. Chem. Theor. Comp. 6, 2339 (2010)\\

February 28, 2017, at 09:18 AM by 79.206.234.36 -
Changed line 149 from:

T.D. Crawford and J.F. Stanton https://dx.doi.org/ 10.1002/]#40;SICI&#41,1097-461X&#40,1998)70:4/5<601::AID-QUA6>3.0.CO;2-Z | Int. J. Quant. Chem. 70. 601 \\

to:

T.D. Crawford and J.F. Stanton Int. J. Quant. Chem. 70. 601 (1998) \\

February 28, 2017, at 09:18 AM by 79.206.234.36 -
Changed line 149 from:

T.D. Crawford and J.F. Stanton https://dx.doi.org/ 10.1002/]#40;SICI]#41,1097-461X&#40,1998)70:4/5<601::AID-QUA6>3.0.CO;2-Z | Int. J. Quant. Chem. 70. 601 \\

to:

T.D. Crawford and J.F. Stanton https://dx.doi.org/ 10.1002/]#40;SICI&#41,1097-461X&#40,1998)70:4/5<601::AID-QUA6>3.0.CO;2-Z | Int. J. Quant. Chem. 70. 601 \\

February 28, 2017, at 09:17 AM by 79.206.234.36 -
Changed lines 149-150 from:

T.D. Crawford and J.F. Stanton Int. J. QUant. Chem. 70. 601 (1998)
S.A. Kucharski and R.J. Bartlett, | J. Chem. Phys. 108., 5243 (1998)\\

to:

T.D. Crawford and J.F. Stanton https://dx.doi.org/ 10.1002/]#40;SICI]#41,1097-461X&#40,1998)70:4/5<601::AID-QUA6>3.0.CO;2-Z | Int. J. Quant. Chem. 70. 601
S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 108., 5243 (1998)\\

February 28, 2017, at 09:15 AM by 79.206.234.36 -
Changed lines 146-150 from:

CCSD(T)_L\\

to:

CCSD(T)_Lambda

T.D. Crawford and J.F. Stanton Int. J. QUant. Chem. 70. 601 (1998)
S.A. Kucharski and R.J. Bartlett, | J. Chem. Phys. 108., 5243 (1998)\\

February 28, 2017, at 08:52 AM by 79.206.234.36 -
Changed line 54 from:

C. Møller and M.S. Plesset, Phys. Rev. 46, 618 (1934)

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C. Møller and M.S. Plesset, Phys. Rev. 46, 618 (1934)

February 28, 2017, at 08:51 AM by 79.206.234.36 -
Changed line 54 from:

C. Møller and M.S. Plesset, Phys. Rev. 46, 618 (1934)

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C. Møller and M.S. Plesset, Phys. Rev. 46, 618 (1934)

February 28, 2017, at 08:50 AM by 79.206.234.36 -
Changed line 48 from:

R.J. Bartlett, Ann. Rev. Phys. Chem.32, 359 (1981)\\

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R.J. Bartlett, Ann. Rev. Phys. Chem.32, 359 (1981)\\

February 28, 2017, at 08:48 AM by 79.206.234.36 -
February 28, 2017, at 08:48 AM by 79.206.234.36 -
Changed line 23 from:

C.C.J. Roothaan, Rev. Mod. Phys. 32, 179 (1960)

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C.C.J. Roothaan, Rev. Mod. Phys. 32, 179 (1960)

February 28, 2017, at 08:47 AM by 79.206.234.36 -
February 28, 2017, at 08:47 AM by 79.206.234.36 -
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D.R. Hartree, Proc. Cambridge Phil. Soc. 24, 89 (1928)\\

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D.R. Hartree, Proc. Cambridge Phil. Soc. 24, 89 (1928)\\

February 28, 2017, at 08:47 AM by 79.206.234.36 -
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D.R. Hartree, Proc. Cambridge Phil. Soc. 24, 89 (1928)\\

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D.R. Hartree, Proc. Cambridge Phil. Soc. 24, 89 (1928)\\

February 28, 2017, at 08:46 AM by 79.206.234.36 -
February 28, 2017, at 08:45 AM by 79.206.234.36 -
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D.R. Hartree, Proc. Cambridge Phil. Soc. 24, 89 (1928)\\

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D.R. Hartree, Proc. Cambridge Phil. Soc. 24, 89 (1928)\\

February 28, 2017, at 08:45 AM by 79.206.234.36 -
February 28, 2017, at 08:45 AM by 79.206.234.36 -
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D.R. Hartree, Proc. Cambridge Phil. Soc. 24, 89 (1928)\\

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D.R. Hartree, Proc. Cambridge Phil. Soc. 24, 89 (1928)\\

February 27, 2017, at 07:37 PM by 79.206.232.205 -
Changed line 232 from:

I. Berente, P.G. Szalay, and J. Gauss, J. Chem. Phys. 117, 7872 (2003)\\

to:

I. Berente, P.G. Szalay, and J. Gauss, J. Chem. Phys. 117, 7872 (2003)\\

February 27, 2017, at 07:34 PM by 79.206.232.205 -
Changed line 120 from:

J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, J. Chem. Phys. 94, 4334 (1991) (relevant for CFour)\\

to:

J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, J. Chem. Phys. 94, 4334 (1991) (relevant for CFour)\\

February 27, 2017, at 06:53 PM by 79.206.232.205 -
Changed lines 162-164 from:

H. Koch, O. Christiansen, P. Jørgensen, A.M. Sanchez de Meras, T. Helgaker, J. Chem. Phys. 106, 1808 (1997)

to:

H. Koch, O. Christiansen, P. Jørgensen, A.M. Sanchez de Meras, T. Helgaker, J. Chem. Phys. 106, 1808 (1997)

Changed line 167 from:

J. Noga and R.J. Bartlett, J. Chem. Phys. 86, 7041 (1987), Erratum J. Chem. Phys. 89, 3401 (1988)\\

to:

J. Noga and R.J. Bartlett, J. Chem. Phys. 86, 7041 (1987), Erratum J. Chem. Phys. 89, 3401 (1988)\\

Changed line 182 from:

S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 97, 4282 (1992) \\

to:

S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 97, 4282 (1992) \\

February 27, 2017, at 06:45 PM by 79.206.232.205 -
Changed line 65 from:

R. Krishnan, M.J. Frisch, and J.A. Pople, J. Chem. Phys. 72, 4244 (1980)\\

to:

R. Krishnan, M.J. Frisch, and J.A. Pople, J. Chem. Phys. 72, 4244 (1980)\\

February 27, 2017, at 06:41 PM by 79.206.232.205 -
Changed line 12 from:

C.C.J. Roothaan, Rev. Mod. Phys. 23, 69 (1951)\\

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C.C.J. Roothaan, Rev. Mod. Phys. 23, 69 (1951)\\

February 27, 2017, at 06:40 PM by 79.206.232.205 -
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C.C.J. Roothaan, Rev. Mod. Phys. 23, 69 (1951)\\

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C.C.J. Roothaan, Rev. Mod. Phys. 23, 69 (1951)\\

February 27, 2017, at 06:39 PM by 79.206.232.205 -
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C.C.J. Roothaan, Rev. Mod. Phys. 23, 69 (1951)\\

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C.C.J. Roothaan, Rev. Mod. Phys. 23, 69 (1951)\\

February 27, 2017, at 02:14 PM by 79.206.232.205 -
Changed lines 192-193 from:

Y.J. Bomble, J.F. Stanton, M. Kállay, and J. Gauss, J. Chem. Phys. 123, 054101 (2005)
M. Kállay and J. Gauss, J. Chem. Phys. 123, 214105 (2005) \\

to:

Y.J. Bomble, J.F. Stanton, M. Kállay, and J. Gauss, J. Chem. Phys. 123, 054101 (2005)
M. Kállay and J. Gauss, J. Chem. Phys. 123, 214105 (2005) \\

Changed line 199 from:

J. Olsen, J. Chem. Phys. 113, 7140 (2000)\\

to:

J. Olsen, J. Chem. Phys. 113, 7140 (2000)\\

Changed line 218 from:

J.D. Watts, J. Gauss, and R.J. Bartlett, J. Chem. Phys. 98, 8718 (1993)\\

to:

J.D. Watts, J. Gauss, and R.J. Bartlett, J. Chem. Phys. 98, 8718 (1993)\\

February 27, 2017, at 02:09 PM by 79.206.232.205 -
Changed line 237 from:

M. Heckert, O. Heun, J. Gauss, and P.G. Szalay, J. Chem. Phys. 124, 124105 (2006)\\

to:

M. Heckert, O. Heun, J. Gauss, and P.G. Szalay, J. Chem. Phys. 124, 124105 (2006)\\

February 27, 2017, at 02:08 PM by 79.206.232.205 -
Changed line 100 from:

J. Cizek, J. Chem. Phys. 45, 4256 (1966)\\

to:

J. Cizek, J. Chem. Phys. 45, 4256 (1966)\\

Changed line 198 from:

M. Kállay and P.R. Surján, J. Chem. Phys. 115, 2945 (2001)\\

to:

M. Kállay and P.R. Surján, J. Chem. Phys. 115, 2945 (2001)\\

Changed lines 264-266 from:

U.S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 101, 6171 (1999)
F.A. Evangelista, W.D. Allen, and H.F. Schaefer III, J. Chem. Phys. 127, 024102 (2007)
F.A. Evangelista, A.D. Simmonett, W.D. Allen, H.F. Schaefer III, and J. Gauss, J. Chem. Phys. 128, 124104 (2008)\\

to:

U.S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 101, 6171 (1999)
F.A. Evangelista, W.D. Allen, and H.F. Schaefer III, J. Chem. Phys. 127, 024102 (2007)
F.A. Evangelista, A.D. Simmonett, W.D. Allen, H.F. Schaefer III, and J. Gauss, J. Chem. Phys. 128, 124104 (2008)\\

Changed line 277 from:

F. Wang, J. Gauss, and C. van Wüllen, J. Chem. Phys. 129, 064113 (2008)

to:

F. Wang, J. Gauss, and C. van Wüllen, J. Chem. Phys. 129, 064113 (2008)

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February 27, 2017, at 01:58 PM by 79.206.232.205 -
Changed line 18 from:

J.A. Pople and R.K. Nesbet, J. Chem. Phys. 22, 571 (1954)

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J.A. Pople and R.K. Nesbet, J. Chem. Phys. 22, 571 (1954)

February 27, 2017, at 01:57 PM by 79.206.232.205 -
Changed line 34 from:

H.J.Aa. Jensen and P. Jørgensen, J. Chem. Phys. 80, 1204 (1980)\\

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H.J.Aa. Jensen and P. Jørgensen, J. Chem. Phys. 80, 1204 (1980)\\

February 27, 2017, at 01:55 PM by 79.206.232.205 -
February 27, 2017, at 01:54 PM by 79.206.232.205 -
Changed lines 31-34 from:

convergence acceleration in SCF (DIIS)
P. Pulay, J. Comp. Chem. 3, 556 (1982)

to:
Changed lines 34-41 from:

F. Lipparini and J. Gauss J. Chem. Theor. Comp. 12, 4284 (2016)

to:

H.J.Aa. Jensen and P. Jørgensen, J. Chem. Phys. 80, 1204 (1980)
F. Lipparini and J. Gauss, J. Chem. Theor. Comp. 12, 4284 (2016)

convergence acceleration in SCF (DIIS)
P. Pulay, J. Comp. Chem. 3, 556 (1982)

February 27, 2017, at 01:51 PM by 79.206.232.205 -
Changed lines 35-37 from:
to:

complete-actve space SCF (CASSCF)
F. Lipparini and J. Gauss J. Chem. Theor. Comp. 12, 4284 (2016)

February 27, 2017, at 01:48 PM by 79.206.232.205 -
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February 27, 2017, at 01:48 PM by 79.206.232.205 -
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CCSD(T)_L

CCSD(T-n)\\

April 15, 2015, at 06:16 PM by 134.93.203.17 -
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J.J. Eriksen, K. Kristensen, T. Kjaeregaard, P. Jorgensen, and J. Gauss, J. Chem. Phys. 140, 064108 (2014)
J.J. Eriksen, P. Jorgensen, and J. Gauss, J. Chem. Phys. 142, 014102 (2015)

to:

J.J. Eriksen, K. Kristensen, T. Kjaeregaard, P. Jørgensen, and J. Gauss, J. Chem. Phys. 140, 064108 (2014)
J.J. Eriksen, P. Jørgensen, and J. Gauss, J. Chem. Phys. 142, 014102 (2015)

April 15, 2015, at 06:15 PM by 134.93.203.17 -
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S. Hirata, J. Phys. Chem. A 107, 9887 (2003)

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S. Hirata, J. Phys. Chem. A 107, 9887 (2003)

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J.J. Eriksen, P. Jorgensen, and J. Gauss, J. Chem. Phys. 142, 014102 (2015)\\

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J.J. Eriksen, P. Jorgensen, and J. Gauss, J. Chem. Phys. 142, 014102 (2015)

April 15, 2015, at 06:14 PM by 134.93.203.17 -
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CCSD(T-n) and CCSD(TQ-n) methods

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CCSD(T-n) and CCSD(TQ-n) methods\\

April 15, 2015, at 06:14 PM by 134.93.203.17 -
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CCSD(T-n) and CCSD(TQ-n) methods

J.J. Eriksen, K. Kristensen, T. Kjaeregaard, P. Jorgensen, and J. Gauss, J. Chem. Phys. 140, 064108 (2014)
J.J. Eriksen, P. Jorgensen, and J. Gauss, J. Chem. Phys. 142, 014102 (2015)\\

April 30, 2012, at 09:27 PM by 134.93.39.42 -
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Y.J. Bomble, M. Kállay, J. Gauss, and J.F. Stanton, J. Chem. Phys. 123, 054101 (2005)\\

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Y.J. Bomble, J.F. Stanton, M. Kállay, and J. Gauss, J. Chem. Phys. 123, 054101 (2005)\\

March 03, 2012, at 05:52 PM by 79.192.255.166 -
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E. Prochnow, M.E. Harding and J. Gauss, J. Chem. Theor. Comp., 6, 2339 (2010)\\

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E. Prochnow, M.E. Harding, and J. Gauss, J. Chem. Theor. Comp., 6, 2339 (2010)\\

January 17, 2012, at 12:23 PM by MEH -
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S.A. Kucharski and R.J. Bartlett, Theor. Chim. Acta 80, 387 (1991)\\

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S.A. Kucharski and R.J. Bartlett, Theor. Chim. Acta 80, 387 (1991)\\

January 17, 2012, at 12:20 PM by MEH -
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S.A. Kucharski and R.J. Bartlett, Theor. Chim. Acta 80, 387 (1991).

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S.A. Kucharski and R.J. Bartlett, Theor. Chim. Acta 80, 387 (1991)\\

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S.A. Kucharski and R.J. Bartlett, Theor. Chim. Acta 80, 387 (1991).

April 13, 2011, at 04:36 AM by MEH -
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for the parallel CCSDT implementation in CFOUR , see:\\

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for the parallel CCSDT-1, CCSDT-2, CCSDT-3, CCSDT-4, CC3, and CCSDT implementation in CFOUR , see:\\

November 20, 2010, at 06:05 PM by 79.192.240.13 -
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for the parallel CCSDT implementation in CFour , see:
E. Prochnow, M.E. Harding and J. Gauss, J. Chem. Theor. Comp., 6, 2339-2347 (2010)

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for the parallel CCSDT implementation in CFOUR , see:
E. Prochnow, M.E. Harding and J. Gauss, J. Chem. Theor. Comp., 6, 2339 (2010)

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for the parallel Mk-MRCCSDT implementation in CFOUR , see:
E. Prochnow, M.E. Harding and J. Gauss, J. Chem. Theor. Comp., 6, 2339 (2010)\\

November 20, 2010, at 06:04 PM by 79.192.240.13 -
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for the parallel CCSDT implementation in CFour , see:
E. Prochnow, M.E. Harding and J. Gauss, J. Chem. Theor. Comp., 6, 2339-2347 (2010)

March 17, 2010, at 11:19 PM by 84.178.76.206 -
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F.A. Evangelista, E. Prochnow, J. Gauss, and H.F. Schaefer III, J. Chem. Phys. submitted for publication\\

to:

F.A. Evangelista, E. Prochnow, J. Gauss, and H.F. Schaefer III, J. Chem. Phys. 132, 074107 (2010)\\

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CFOUR is partially supported by the U.S. National Science Foundation.