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Calculation Of Molecular Properties

I. Geometry Optimizations

reviews
H.B. Schlegel, in Encyclopedia of Computational Chemistry, Eds.: P.v.R. Schleyer et al. (Wiley, 1998) p. 1136

transition-state search using eigenvector following
C.J. Cerjan and W.H. Miller, J. Chem. Phys. 75, 2800 (1981)
J. Baker and P.M.W. Gill, J. Comp. Chem. 9, 465 (1988)
J. Nichols, H. Taylor, P. Schmidt, and J. Simons, J. Chem. Phys. 92, 340 (1990)

accuracy of calculated molecular geometries
T. Helgaker, J. Gauss, P. Jørgensen, and J. Olsen, J. Chem. Phys. 106, 6430 (1997)
K.L. Bak, J. Gauss, P. Jørgensen, J. Olsen, T. Helgaker, and J.F. Stanton, J. Chem. Phys. 114, 6548 (2001)
S. Coriani, D. Marchesan, J. Gauss C. Hättig, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 123, 184107 (2005)
M. Heckert, M. Kállay, and J. Gauss, Mol. Phys. 103, 2109 (2005)
M. Heckert, M. Kállay, D.P. Tew, W. Klopper, and J. Gauss, J. Chem. Phys. 125, 044108 (2006)

II. Harmonic Force Fields and Vibrational Frequencies

accuracy of calculated harmonic frequencies
D.P. Tew, W. Klopper, M. Heckert, and J. Gauss. J. Phys. Chem. A 111, 11242 (2007)
M.H. Cortez, N.R. Brinkmann, W.F. Polik, P.R. Taylor, Y.J. Bomble, and J.F. Stanton, J. Chem. Theor. Comp. 3, 1267 (2007)

III. Anharmonic Force Fields

general theory for vibrational perturbation theory
I.M. Mills, in Molecular Spectroscopy: Modern Research, Eds.: K.N. Rao and C.W. Mathews (Academic Press, New York, 1972), p. 115

calculation of cubic and quartic force fields
W. Schneider and W. Thiel, Chem. Phys. Letters 157, 367 (1989)
J.F. Stanton, C.L. Lopreore, and J. Gauss, J. Chem. Phys. 108, 7190 (1998)
J.F. Stanton and J. Gauss, Int. Rev. Phys. Chem. 19, 61 (2000)

IV. NMR Chemical Shift Calculations

reviews
J. Gauss, Ber. Bunsenges. Phys. Chem. 99, 1001 (1995
T. Helgaker, M. Jaszunski, and K. Ruud, Chem. Rev. 99, 293 (1999)
J. Gauss and J.F. Stanton, Adv. Chem. Phys. 123, 355 (2002)
J. Gauss and J.F. Stanton, in Calculation of NMR and EPR Parameters: Theory and Applications, Eds.: M. Kaupp, M. Bühl and V.G. Malkin (Wiley-VCH, Weinheim, 2004) p.123

gauge-including atomic orbitals (GIAOs)
F. London, J. Phys. Radium, 8, 397 (1937)
H. Hameka, Mol. Phys. 1, 203 (1958)
H. Hameka, Z. Naturforsch. A14, 599 (1959)
R. Ditchfield, J. Chem. Phys. 56, 5688 (1972)
R. Ditchfield, Mol. Phys. 27, 789 (1974)
K. Wolinksi, J.F. Hinton, and P. Pulay, J. Am. Chem. Soc. 112, 8251 (1990)

GIAO-HF-SCF calculations
K. Wolinski, J.F. Hinton, and P. Pulay, J. Am Chem. Soc. 112, 8251 (1990)
M. Häser, R. Ahlrichs, H.P. Baron, P. Weis, and H. Horn, Theoret. Chim. Acta 83, 455 (1992)

GIAO-MP2 calculations
J. Gauss, Chem. Phys. Letters 191, 614 (1992)
J. Gauss, J. Chem. Phys. 99, 3629 (1993)

GIAO-MP3 calculations
J. Gauss, Chem. Phys. Letters 229, 198 (1994)

GIAO-MP4 calculations
J. Gauss and J.F. Stanton, J. Chem. Phys. 104, 2574 (1996)

GIAO-CCD, GIAO-QCISD, and GIAO-CCSD calculations
J. Gauss and J.F. Stanton, J. Chem. Phys. 102, 251 (1995)
J. Gauss and J.F. Stanton, J. Chem. Phys. 103, 3561 (1995)

GIAO-CC2 calculations
O. Christiansen, J. Gauss, and J.F. Stanton, Chem. Phys. Letters 266, 53 (1997)

GIAO-CCSD(T) calculations
J. Gauss and J.F. Stanton, J. Chem. Phys. 104, 2574 (1996)

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

GIAO-CCSDT calculations
J. Gauss, J. Chem. Phys. 116, 4773 (2002)

GIAO calculations for general CC methods
M. Kállay and J. Gauss, J. Chem. Phys. 120, 6841 (2004)

V. Calculation of Nuclear Spin-Rotation Constants

perturbation-dependent basis functions (rotational London orbitals)
J. Gauss, K. Ruud, and T. Helgaker, J. Chem. Phys. 105, 2804 (1996)

coupled-cluster calculations
J. Gauss and D. Sundholm, Mol. Phys. 91, 449 (1997)

VI. Calculation of Magnetizabilities

GIAO calculations at HF-SCF level
K. Ruud, T. Helgaker, K.L. Bak, P. Jørgensen, and H.J.Aa. Jensen, J. Chem. Phys. 99, 3847 (1993)

GIAO calculations at CC/MP levels
J. Gauss, M. Kállay, and K. Ruud, J. Chem. Phys. 127 074101 (2007)

VII. Calculation of Rotational g Tensors

perturbation-dependent basis functions (rotational London orbitals)
J. Gauss, K. Ruud, and T. Helgaker, J. Chem. Phys. 105, 2804 (1996)

calculations using perturbation-dependent AOs at CC/MP levels
J. Gauss, M. Kállay, and K. Ruud, J. Chem. Phys. 127 074101 (2007)

VIII. Calculation of Indirect Spin-Spin Coupling Constants

unrelaxed CCSD and CC3 level
S.A. Perera, M. Nooijen, and R.J. Bartlett, J. Chem. Phys. 104, 3290 (1996); CCSD
A.A. Auer and J. Gauss, J. Chem. Phys. 115, 1619 (2001); present analytic CCSD implementation in Cfour
R. Faber, S.P.A. Sauer, and J. Gauss, J. Chem. Theory Comput. 13, 696 (2017); CC3

IX. Calculation of Magnetically Induced Current Densities

J. Jusélius, D. Sundholm, and J. Gauss, J. Chem. Phys. 121, 3952 (2004) (with GIAOs)

X. Calculation of Electronic g-Tensors

HF-SCF calculations
F. Neese, J. Chem. Phys. 115, 11080 (2001)

CC calculations
J. Gauss, M. Kállay, and F. Neese, J. Phys. Chem. A 113, 111541 (2009)

XI. Frequency-Dependent Properties

CCSD frequency-dependent polarizabilities
R. Kobayashi, H. Koch, and P. Jørgensen, Chem. Phys. Letters 219, 30 (1994)

CC3 frequency-dependent polarizabilities
O. Christiansen, J. Gauss, and J.F. Stanton, Chem. Phys. Letters 292, 437 (1998)

general CC frequency-dependent polarizabilities
M. Kállay and J. Gauss, J. Mol. Struct. (THEOCHEM), 768, 71 (2006)

CCSD frequency-dependent first hyperpolarizabilities
C. Hättig, O. Christiansen, and P. Jørgensen, Chem. Phys. Letters 269, 428 (1997)

CC3 frequency-dependent first hyperpolarizabilities
J. Gauss, O. Christiansen, and J.F. Stanton, Chem. Phys. Letters 296, 117 (1998)

general CC frequency-dependent hyperpolarizabilities
D.P. O'Neill, M. Kállay, and J. Gauss, J. Chem. Phys. 127, 134109 (2007)

Mk-MRCCSD frequency-dependent polarizabilities
T.-C. Jagau and J. Gauss, J. Chem. Phys. 137, 04415 (2012)

XII. Verdet constants

S. Coriani, C. Hättig, P. Jørgensen, A. Halkier, and A. Rizzo, Chem. Phys. Letters 281, 445 (1997)

S. Coriani, P. Jørgensen, O. Christiansen, and J. Gauss, Chem. Phys. Letters 330, 463 (2000)

XII. Raman Intensities (Polarizability Derivatives)

D.P. O'Neill, M. Kállay, and J. Gauss, Mol. Phys. 105, 2447 (2007)

XIII. Dipole Hessians (Electrical Anharmonicities)

T.-C. Jagau, J. Gauss, and K. Ruud, J. Chem. Phys. 139, 154106 (2013)

XIV. Vibrational Contribution to Molecular Properties

review
T.A. Ruden and K. Ruud, in Calculation of NMR and EPR Parameters: Theory and Applications, Eds.: M. Kaupp, M. Bühl, and V.G. Malkin (Wiley-VCH, Weinheim, 2004) p.153

implementation into Cfour
A.A. Auer, J. Gauss, and J.F. Stanton, J. Chem. Phys. 118, 10407 (2003)

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