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Analytic calculation of the diagonal Born-Oppenheimer correctionwithin configuration-interaction and coupled-cluster theory

The Journal of chemical physics, 2006-10, Vol.125 (14), p.144111-144111-10

2006

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Analytic CCSD(T) second derivatives

Chemical physics letters, 1997-09, Vol.276 (1), p.70-77

1997

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Analytic energy derivatives for ionized states described by the equation-of-motion coupled cluster method

The Journal of chemical physics, 1994-11, Vol.101 (10), p.8938-8944

1994

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Analytic energy derivatives for the equation-of-motion coupled-cluster method: Algebraic expressions, implementation and application to the

Theoretica chimica acta, 1995, Vol.91 (5), p.267

1995

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Analytic energy derivatives in relativistic quantum chemistry

International journal of quantum chemistry, 2014-09, Vol.114 (17), p.1108-1127

2014

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Analytic energy gradients for open-shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartree—Fock (ROHF) reference functions

Chemical physics letters, 1991-08, Vol.182 (3), p.207-215

1991

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Analytic energy gradients for the equation-of-motion coupled-cluster method: Implementation and application to the HCN/HNC system

The Journal of chemical physics, 1994-03, Vol.100 (6), p.4695-4698

1994

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Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian

The Journal of chemical physics, 2011-08, Vol.135 (8), p.084114-084114-7

2011

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Analytic energy gradients in closed-shell coupled-cluster theory with spin-orbit coupling

The Journal of chemical physics, 2008-11, Vol.129 (17), p.174110-174110

2008

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Analytic energy gradients in closed-shell coupled-cluster theorywith spin-orbit coupling

The Journal of chemical physics, 2008-11, Vol.129 (17), p.174110-174110-8

2008

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Analytic evaluation of energy gradients at the coupled-cluster singles and doubles level using quasi-restricted Hartree–Fock open-shell reference functions

The Journal of chemical physics, 1991-08, Vol.95 (4), p.2639-2645

1991

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Analytic evaluation of first-order properties within the mean-field variant of spin-free exact two-component theory

The Journal of chemical physics, 2019-05, Vol.150 (20), p.204115-204115

2019

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Analytic evaluation of Raman intensities in coupled-cluster theory

Molecular physics, 2007-10, Vol.105 (19-22), p.2447-2453

2007

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Analytic evaluation of second derivatives using second-order many-body perturbation theory and unrestricted Hartree—Fock reference functions

Chemical physics letters, 1992-07, Vol.195 (2), p.194-199

1992

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Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory

The Journal of chemical physics, 2013-10, Vol.139 (15), p.154106-154106

2013

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Analytic first and second derivatives for the CCSDT-n (n = 1-3) models : a first step towards the efficient calculation of ccsdt properties

Physical chemistry chemical physics : PCCP, 2000-01, Vol.2 (10), p.2047-2060

2000

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Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: evaluation of first-order electrical properties

The Journal of chemical physics, 2014-09, Vol.141 (10), p.104102-104102

2014

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Analytic first derivatives for general coupled-cluster and configuration interaction models

The Journal of chemical physics, 2003-08, Vol.119 (6), p.2991-3004

2003

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Analytic gradients for Mukherjee's multireference coupled-cluster method using two-configurational self-consistent-field orbitals

The Journal of chemical physics, 2010-04, Vol.132 (14), p.144110-144110-9

2010

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Analytic gradients for the coupled-cluster singles, doubles, and triples (CCSDT) model

The Journal of chemical physics, 2002-02, Vol.116 (5), p.1773-1782

2002

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Analytic gradients for the state-specific multireference coupled cluster singles and doubles model

The Journal of chemical physics, 2009-08, Vol.131 (6), p.064109-064109-12

2009

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Analytic restricted open-shell Hartree-Fock-many-body perturbation theory(2) second derivatives

The Journal of chemical physics, 1992-11, Vol.97 (10), p.7825-7828

1992

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Analytic ROHF–MBPT(2) second derivatives

The Journal of chemical physics, 1992-11, Vol.97 (10), p.7825-7828

1992

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Analytic second derivatives for general coupled-cluster and configuration-interaction models

The Journal of chemical physics, 2004-04, Vol.120 (15), p.6841-6848

2004

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Analytic second derivatives for the full coupled-cluster singles, doubles, and triples model: Nuclear magnetic shielding constants for BH, HF, CO, N2, N2O, and O3

The Journal of chemical physics, 2002-03, Vol.116 (12), p.4773-4776

Gauss, Jürgen

2002

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Analytic calculation of the diagonal Born-Oppenheimer correctionwithin configuration-interaction and coupled-cluster theory

Analytic CCSD(T) second derivatives

Analytic energy derivatives for ionized states described by the equation-of-motion coupled cluster method

Analytic energy derivatives for the equation-of-motion coupled-cluster method: Algebraic expressions, implementation and application to the

Analytic energy derivatives in relativistic quantum chemistry

Analytic energy gradients for open-shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartree—Fock (ROHF) reference functions

Analytic energy gradients for the equation-of-motion coupled-cluster method: Implementation and application to the HCN/HNC system

Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian

Analytic energy gradients in closed-shell coupled-cluster theory with spin-orbit coupling

Analytic energy gradients in closed-shell coupled-cluster theorywith spin-orbit coupling

Analytic evaluation of energy gradients at the coupled-cluster singles and doubles level using quasi-restricted Hartree–Fock open-shell reference functions

Analytic evaluation of first-order properties within the mean-field variant of spin-free exact two-component theory

Analytic evaluation of Raman intensities in coupled-cluster theory

Analytic evaluation of second derivatives using second-order many-body perturbation theory and unrestricted Hartree—Fock reference functions

Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory

Analytic first and second derivatives for the CCSDT-n (n = 1-3) models : a first step towards the efficient calculation of ccsdt properties

Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: evaluation of first-order electrical properties

Analytic first derivatives for general coupled-cluster and configuration interaction models

Analytic gradients for Mukherjee's multireference coupled-cluster method using two-configurational self-consistent-field orbitals

Analytic gradients for the coupled-cluster singles, doubles, and triples (CCSDT) model

Analytic gradients for the state-specific multireference coupled cluster singles and doubles model

Analytic restricted open-shell Hartree-Fock-many-body perturbation theory(2) second derivatives

Analytic ROHF–MBPT(2) second derivatives

Analytic second derivatives for general coupled-cluster and configuration-interaction models

Analytic second derivatives for the full coupled-cluster singles, doubles, and triples model: Nuclear magnetic shielding constants for BH, HF, CO, N2, N2O, and O3

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