Density fitting of two-electron integrals in local multireference single and double excitation configuration interaction calculations

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Cholesky decomposition within local multireference singles and doubles configuration interaction

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Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

Jonas Bostroem et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

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Software News and Update MOLCAS 7: The Next Generation

Francesco Aquilante et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)

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Cholesky-decomposed densities in Laplace-based second-order Moller-Plesset perturbation theory

Jan Zienau et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

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

Francesco Aquilante et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

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Simplified CCSD(T)-F12 methods: Theory and benchmarks

Gerald Knizia et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

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

Jonas Bostrom et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

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Density fitting with auxiliary basis sets from Cholesky decompositions

Thomas Bondo Pedersen et al.

THEORETICAL CHEMISTRY ACCOUNTS (2009)

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Method specific Cholesky decomposition: Coulomb and exchange energies

Linus Boman et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

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

Francesco Aquilante et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

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

Francesco Aquilante et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

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Linear scaling multireference singles and doubles configuration interaction

Tsz S. Chwee et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

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Hartree-Fock exchange fitting basis sets for H to Rn

Florian Weigend

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

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Quartic scaling evaluation of canonical scaled opposite spin second-order Moller-Plesset correlation energy using Cholesky decompositions

Francesco Aquilante et al.

CHEMICAL PHYSICS LETTERS (2007)

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Unbiased auxiliary basis sets for accurate two-electron integral approximations

Francesco Aquilante et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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

Francesco Aquilante et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn

Arnim Hellweg et al.

THEORETICAL CHEMISTRY ACCOUNTS (2007)

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Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets

David P. Tew et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)

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Linear scaling density fitting

Alex Sodt et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

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Explicitly correlated second-order perturbation theory using density fitting and local approximations

HJ Werner et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

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Accurate Coulomb-fitting basis sets for H to Rn

F Weigend

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

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Multipole-based integral estimates for the rigorous description of distance dependence in two-electron integrals

DS Lambrecht et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

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Rigorous integral screening for electron correlation methods

DS Lambrecht et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

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Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates

JE Subotnik et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

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Auxiliary basis expansions for large-scale electronic structure calculations

Y Jung et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)

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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

F Weigend et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

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Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-zeta basis sets for H to Ar and QZVPP basis sets for Li to Kr

C Hattig

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

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An explicitly correlated second order Moller-Plesset theory using a frozen Gaussian geminal

AJ May et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

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Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations

M Schütz et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

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Fast Hartree-Fock theory using local density fitting approximations

R Polly et al.

MOLECULAR PHYSICS (2004)

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Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions

TB Pedersen et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

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