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Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts

The Journal of chemical physics, 1993-09, Vol.99 (5), p.3629-3643

GAUSS, J

1993

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Spin-orbit coupling constants from coupled-cluster response theory

Physical chemistry chemical physics : PCCP, 2000-01, Vol.2 (5), p.965-971

2000

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Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory

The Journal of chemical physics, 2014-10, Vol.141 (16)

2014

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Coupled-cluster open-shell analytic gradients : implementation of the direct product decomposition approach in energy gradient calculations

The Journal of chemical physics, 1991-08, Vol.95 (4), p.2623-2638

1991

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Calculation of NMR chemical shifts at second-order many-body perturbation theory using gauge-including atomic orbitals

Chemical physics letters, 1992-04, Vol.191 (6), p.614-620

Gauss, Jürgen

1992

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Analytical evaluation of energy gradients in quadratic configuration interaction theory

Chemical physics letters, 1988-09, Vol.150 (3), p.280-286

1988

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A direct product decomposition approach for symmetry exploitation in many-body methods. I, Energy calculations

The Journal of chemical physics, 1991-03, Vol.94 (6), p.4334-4345

1991

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A CCSD (T) investigation of carbonyl oxide and dioxirane. Equilibrium geometries, dipole moments, infrared spectra, heats of formation and isomerization energies

Chemical physics letters, 1993-07, Vol.209 (5), p.547-556

1993

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Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree-Fock and other general single determinant reference functions. Energies and analytical gradients

The Journal of chemical physics, 1993-06, Vol.98 (11), p.8718-8733

1993

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Restricted open-shell Hartree-Fock-based many-body perturbation theory : theory and application of energy and gradient calculations

The Journal of chemical physics, 1992-11, Vol.97 (9), p.6606-6620

1992

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Potential nonrigidity of the NO3 radical

The Journal of chemical physics, 1991-03, Vol.94 (5), p.4084-4087

1991

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Determining the Geometry of Hydrogen Bonds in Solids with Picometer Accuracy by Quantum-Chemical Calculations and NMR Spectroscopy

Chemphyschem, 2005-02, Vol.6 (2), p.315-327

2005

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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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NMR chemical shift calculations within local correlation methods : the GIAO-LMP2 approach

Physical chemistry chemical physics : PCCP, 2000-01, Vol.2 (10), p.2083-2090

2000

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Full configuration-interaction and coupled-cluster calculations of the indirect spin–spin coupling constant of BH

Chemical physics letters, 2003-01, Vol.368 (1), p.172-176

2003

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Open-shell analytical energy gradients for triple excitation many-body, coupled-cluster methods: MBPT(4), CCSD+T(CCSD), CCSD(T),and QCISD(T)

Chemical physics letters, 1992-11, Vol.200 (1), p.1-7

1992

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Interconversion of diborane(4) isomers

The Journal of chemical physics, 1992-07, Vol.97 (2 Ju), p.1211-1216

1992

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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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A comparison of excited state properties for iterative approximate triples linear response coupled cluster methods

Chemical physics letters, 2001-10, Vol.347 (4), p.499-504

2001

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Comparison of full-configuration interaction and coupled-cluster harmonic and fundamental frequencies for BH and HF

Chemical physics letters, 2001-07, Vol.342 (1), p.200-206

2001

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Equilibrium structure and fundamental frequencies of allene

Physical chemistry chemical physics : PCCP, 2001, Vol.3 (15), p.3001-3005

2001

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Many-body perturbation theory with a restricted open-shell Hartree—Fock reference

Chemical physics letters, 1991-11, Vol.187 (1), p.21-28

1991

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The equilibrium structure of trans-glyoxal from experimental rotational constants and calculated vibration-rotation interaction constants

Physical chemistry chemical physics : PCCP, 2003-01, Vol.5 (22), p.5031-5037

2003

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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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Stabilities and nature of the attractive interactions in HeBeO, NeBeO, and ArBeO and a comparison with analogs NGLiF, NGBN, and NGLiH (NG = He, Ar). A theoretical investigation

Journal of the American Chemical Society, 1988-11, Vol.110 (24), p.8007-8016

1988

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Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts

Spin-orbit coupling constants from coupled-cluster response theory

Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory

Coupled-cluster open-shell analytic gradients : implementation of the direct product decomposition approach in energy gradient calculations

Calculation of NMR chemical shifts at second-order many-body perturbation theory using gauge-including atomic orbitals

Analytical evaluation of energy gradients in quadratic configuration interaction theory

A direct product decomposition approach for symmetry exploitation in many-body methods. I, Energy calculations

A CCSD (T) investigation of carbonyl oxide and dioxirane. Equilibrium geometries, dipole moments, infrared spectra, heats of formation and isomerization energies

Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree-Fock and other general single determinant reference functions. Energies and analytical gradients

Restricted open-shell Hartree-Fock-based many-body perturbation theory : theory and application of energy and gradient calculations

Potential nonrigidity of the NO3 radical

Determining the Geometry of Hydrogen Bonds in Solids with Picometer Accuracy by Quantum-Chemical Calculations and NMR Spectroscopy

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

NMR chemical shift calculations within local correlation methods : the GIAO-LMP2 approach

Full configuration-interaction and coupled-cluster calculations of the indirect spin–spin coupling constant of BH

Open-shell analytical energy gradients for triple excitation many-body, coupled-cluster methods: MBPT(4), CCSD+T(CCSD), CCSD(T),and QCISD(T)

Interconversion of diborane(4) isomers

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

A comparison of excited state properties for iterative approximate triples linear response coupled cluster methods

Comparison of full-configuration interaction and coupled-cluster harmonic and fundamental frequencies for BH and HF

Equilibrium structure and fundamental frequencies of allene

Many-body perturbation theory with a restricted open-shell Hartree—Fock reference

The equilibrium structure of trans-glyoxal from experimental rotational constants and calculated vibration-rotation interaction constants

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

Stabilities and nature of the attractive interactions in HeBeO, NeBeO, and ArBeO and a comparison with analogs NGLiF, NGBN, and NGLiH (NG = He, Ar). A theoretical investigation

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