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Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals

The Journal of chemical physics, 2007-05, Vol.126 (19), p.194106-194106

2007

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First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order

The Journal of chemical physics, 2016-05, Vol.144 (20), p.204103-204103

2016

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Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry

Wiley interdisciplinary reviews. Computational molecular science, 2012-07, Vol.2 (4), p.585-603

2012

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Unbiased auxiliary basis sets for accurate two-electron integral approximations

The Journal of chemical physics, 2007-09, Vol.127 (11), p.114107-114107-7

2007

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Orthogonality of embedded wave functions for different states in frozen-density embedding theory

The Journal of chemical physics, 2015-10, Vol.143 (16), p.164106-164106

2015

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Strong correlation treated via effective hamiltonians and perturbation theory

The Journal of chemical physics, 2011-01, Vol.134 (3), p.034114-034114-5

2011

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MOLCAS-a software for multiconfigurational quantum chemistry calculations

Wiley interdisciplinary reviews. Computational molecular science, 2013-03, Vol.3 (2), p.143-149

2013

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Analytic derivatives for the Cholesky representation of the two-electron integrals

The Journal of chemical physics, 2008-07, Vol.129 (3), p.034106-034106

2008

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Accurate ab initio density fitting for multiconfigurational self-consistent field methods

The Journal of chemical physics, 2008-07, Vol.129 (2), p.024113-024113-8

2008

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Fast noniterative orbital localization for large molecules

The Journal of chemical physics, 2006-11, Vol.125 (17), p.174101-174101-7

2006

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Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions

Journal of chemical theory and computation, 2009-06, Vol.5 (6), p.1545-1553

2009

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Analytical gradients of the second-order Møller-Plesset energy using Cholesky decompositions

International journal of quantum chemistry, 2014-03, Vol.114 (5), p.321-327

2014

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Systematic truncation of the virtual space in multiconfigurational perturbation theory

The Journal of chemical physics, 2009-07, Vol.131 (3), p.034113-034113-7

2009

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A theoretical investigation of valence and Rydberg electronic states of acrolein

The Journal of chemical physics, 2003-12, Vol.119 (23), p.12323-12334

2003

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Reaction Mechanism of Manganese Superoxide Dismutase Studied by Combined Quantum and Molecular Mechanical Calculations and Multiconfigurational Methods

The journal of physical chemistry. B, 2009-04, Vol.113 (17), p.6074-6086

2009

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Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

Physical review. B, 2020-12, Vol.102 (23), p.1, Article 235159

2020

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SplitGAS Method for Strong Correlation and the Challenging Case of Cr2

Journal of chemical theory and computation, 2013-08, Vol.9 (8), p.3375-3384

2013

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Erratum: Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds [Phys. Rev. B 102 , 235159 (2020)]

Physical review. B, 2022-05, Vol.105 (19), Article 199901

2022

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Density fitting with auxiliary basis sets from Cholesky decompositions

Theoretical chemistry accounts, 2009, Vol.124 (1-2), p.1-10

2009

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Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+ (M = Fe, Co)

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4216-4231

2012

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SplitGAS Method for Strong Correlation and the Challenging Case of Cr 2

Journal of chemical theory and computation, 2013-08, Vol.9 (8), p.3375-3384

2013

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Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

The Journal of chemical physics, 2009-04, Vol.130 (15), p.154107-154107-9

2009

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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Journal of computational chemistry, 2016-02, Vol.37 (5), p.506-541

2016

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Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6](2+) (M = Fe, Co)

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4216-4231

2012

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Modern quantum chemistry with [Open]Molcas

Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals

First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order

Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry

Unbiased auxiliary basis sets for accurate two-electron integral approximations

Orthogonality of embedded wave functions for different states in frozen-density embedding theory

Strong correlation treated via effective hamiltonians and perturbation theory

MOLCAS-a software for multiconfigurational quantum chemistry calculations

Analytic derivatives for the Cholesky representation of the two-electron integrals

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

Fast noniterative orbital localization for large molecules

Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions

Analytical gradients of the second-order Møller-Plesset energy using Cholesky decompositions

Systematic truncation of the virtual space in multiconfigurational perturbation theory

A theoretical investigation of valence and Rydberg electronic states of acrolein

Reaction Mechanism of Manganese Superoxide Dismutase Studied by Combined Quantum and Molecular Mechanical Calculations and Multiconfigurational Methods

Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

SplitGAS Method for Strong Correlation and the Challenging Case of Cr2

Erratum: Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds [Phys. Rev. B 102 , 235159 (2020)]

Density fitting with auxiliary basis sets from Cholesky decompositions

Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+ (M = Fe, Co)

SplitGAS Method for Strong Correlation and the Challenging Case of Cr 2

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6](2+) (M = Fe, Co)

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