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Analytic Energy Derivatives

Analytic Gradients

Analytic gradiens for HF-SCF

P. Pulay, Mol. Phys. 17, 197 (1969)

Analytic gradients for MBPT/CC methods

review articles
R.J. Bartlett, J.F. Stanton, and J.D. Watts, in Advances in Molecular Vibrations and Collision Dynamics}, Vol. 1, Ed.: J.Bowman (JAI Press, 1991) p. 139
J. Gauss and D. Cremer, Adv. Quant. Chem. 23, 205 (1992)
P. Pulay, in Modern Electronic Structure Theory Ed.: D.R. Yarkony (World Scientific, Singapore, 1995), p. 1191
T. Helgaker, in Encyclopedia of Computational Chemistry, Eds.: P.v.R. Schleyer et al. (Wiley, 1998) p. 1157
J.F. Stanton and J. Gauss, Int. Rev. Phys. Chem. 19, 61 (2000)

MBPT(2)/MP2 gradients
J.A. Pople, R.Krishnan, H.B. Schlegel, and J.S. Binkley, Int. J. Quant. Chem. Symp. 13, 225 (1979)

general MBPT/CC gradient theory
E.A. Salter, G.W. Trucks, and R.J. Bartlett, J. Chem. Phys. 90, 1752 (1989)

MBPT(3)/MP3 and SDQ-MBPT(4)/SDQ-MP4 gradients
J. Gauss and D. Cremer, Chem. Phys. Lett. 138, 131 (1987)

MBPT(4)/MP4 gradients
J. Gauss and D. Cremer, Chem. Phys. Lett. 153, 303 (1988)

ROHF-MBPT(2)/ROHF-MP2 gradients
W.J. Lauderdale, J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, J. Chem. Phys. 97, 6606 (1992)

ROHF-MBPT(3)/ROHF-MP3 gradients
J. Gauss, unpublished

CCSD gradients
A.C. Scheiner, G.E. Scuseria, J.E. Rice, T.J. Lee, and H.F. Schaefer III, J. Chem. Phys. 87, 5361 (1987) (closed-shell CCSD)
J. Gauss, J.F. Stanton, and R.J. Bartlett, J. Chem. Phys. 95, 2623 (1991) (UHF-CCSD)
J. Gauss, W.J. Lauderdale, J.F. Stanton, J.D. Watts, and R.J. Bartlett, Chem. Phys. Lett. 182, 207 (1991) (ROHF-CCSD)
J. Gauss, J.F. Stanton, and R.J. Bartlett, J. Chem. Phys. 95, 2639 (1991) (QRHF-CCSD)

QCISD gradients
J. Gauss and D. Cremer, Chem. Phys. Lett. 150, 280 (1988)

CCSD(T) gradients
G.E. Scuseria, J. Chem. Phys. 94, 442 (1991) (closed-shell CCSD(T))
T.J. Lee and A.P. Rendell, J. Chem. Phys. 94, 6229 (1991) (closed-shell CCSD(T) with perturbed canonical orbitals)
J.D. Watts, J. Gauss, and R.J. Bartlett, Chem. Phys. Lett. 200, 1 (1992) (UHF-CCSD(T))
J.D. Watts, J. Gauss, and R.J. Bartlett, J. Chem. Phys. 98, 8718 (1993) (ROHF-CCSD(T))

QCISD(T) gradients
J. Gauss and D. Cremer, Chem. Phys. Lett. 163, 549 (1989)

CCSDT-n (n=1-3) and CC3 gradients
J. Gauss and J.F. Stanton, Phys. Chem. Chem. Phys. 2, 2047 (2000) (closed-shell)

CCSDT gradients
J. Gauss and J.F. Stanton, J. Chem. Phys. 116, 1773 (2002)(closed-shell CCSDT)
M. Kállay, J. Gauss, and P.G. Szalay, J. Chem. Phys. 119, 2991 (2003)(open-shell CCSDT)

gradients for general CC methods (closed and open-shell)
M. Kállay, J. Gauss, and P.G. Szalay, J. Chem. Phys. 119, 2991 (2003)

gradients for two-component CCSD and CCSD(T) including spin-orbit coupling
F. Wang and J. Gauss, J. Chem. Phys. 129, 174110 (2008)

gradients for Mukherjee's Multireference CC method (Mk-MRCC)
E. Prochnow, F.A. Evangelista, H.F. Schaefer III, W.D. Allen, and J. Gauss, J. Chem. Phys. 131, 064109 (2009)

gradients for Mukherjee's Multireference CC method (Mk-MRCC) using TCSCF orbitals
T.-C. Jagau, E. Prochnow, F.A. Evangelista, and J. Gauss, J. Chem. Phys. 132, 144110 (2010)

gradients for Mukherjee's Multireference CC method with triples (Mk-MRCCSDT)
E. Prochnow and J. Gauss, J. Chem. Phys., to be submitted (2011)

Z-vector method
N.C. Handy and H.F. Schaefer III, J. Chem. Phys. 51, 5031 (1984)

Dalgarno-Stewart interchange theorem
A. Dalgarno and A.L. Stewart, Proc. Roy. Soc. A 247, 245 (1958)

perturbed-canonical orbitals
T.J. Lee and A.P. Rendell, J. Chem. Phys. 94, 6229 (1991)

Analytic gradients for TC-SCF

J.D. Goddard, N.C. Handy, and H.F. Schaefer III, J. Chem. Phys. 71, 1525 (1979)

Analytic second derivatives

HF-SCF (RHF and UHF)
J.A. Pople, R. Krishnan, H.B. Schlegel, and J.S. Binkley, Int. J. Quant. Chem. Symp. 13, 225 (1979)

ROHF-SCF
P. Saxe, Y. Yamaguchi, and H.F. Schaefer III, J. Chem. Phys. 77, 5647 (1982)

TCSCF
Y. Yamaguchi, Y. Osamura, H.F. Schaefer III, J. Am. Chem. Soc. 105, 7506 (1983)

MBPT(2)/MP2
N.C. Handy, R.D. Amos, J.F. Gaw, J.E. Rice, E. Simadiras, T.J. Lee, R.J. Harrison, W.D. Laidig, G.B. Fitzgerald, and R.J. Bartlett,
in Geometrical Derivatives of Energy Surfaces and Molecular Properties,
Eds.: P. Jørgensen and J. Simons (Reidel, Dordrecht, 1986), p. 179. (closed-shell)
N.C. Handy, R.D. Amos, J.F. Gaw, J.E. Rice, and E.D. Simadiras, Chem. Phys. Letters 120, 151 (1985) (closed-shell)
R.J. Harrison, G.B. Fitzgerald, W.D. Laidig, and R.J. Bartlett, Chem. Phys. Letters 124, 291 (1986) (closed-shell)
J.F. Stanton, J. Gauss, and R.J. Bartlett, Chem. Phys. Letters 195, 194 (1992) (UHF-MBPT(2)/UHF-MP2)
J. Gauss, J.F. Stanton, and R.J. Bartlett, J. Chem. Phys. 97, 7825 (1992) (ROHF-MBPT(2)/ROHF-MP2)

MBPT(3)/MP3 and MBPT(4)/MP4

CCSD
H. Koch, H.J.AA. Jensen, T. Helgaker, P. Jørgensen, G.E. Scuseria, and H.F. Schaefer III, J. Chem. Phys. 92, 4924 (1990) (closed-shell, RHF)
P.G. Szalay, J. Gauss, and J.F. Stanton, Theor. Chem. Acc. 100, 5 (1998) (open-shell, UHF)

CCSD(T)

J. Gauss and J.F. Stanton, Chem. Phys. Letters 276, 70 (1997) (closed-shell, RHF)
P.G. Szalay, J. Gauss, and J.F. Stanton, Theor. Chim. Acta 100, 5 (1998) (open-shell, UHF)

CCSDT-n, CC3
J. Gauss and J.F. Stanton, Phys. Chem. Chem. Phys. 2, 2047 (2000) (closed-shell)

CCSDT
J. Gauss, J. Chem. Phys. 116, 4773 (2002) (closed-shell)

general CC
M. Kállay and J. Gauss, J. Chem. Phys. 120, 6841 (2004) (RHF and UHF)

two-component CCSD and CCSD(T) including spin-orbit coupling
F. Wang and J. Gauss, J. Chem. Phys. 131, 164113 (2009)

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