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Explicitly correlated local coupled‐cluster methods using pair natural orbitals

Wiley interdisciplinary reviews. Computational molecular science, 2018-11, Vol.8 (6), p.e1371-n/a

2018

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Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients

The Journal of chemical physics, 2011-08, Vol.135 (8), p.081106-081106-4

2011

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Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence

The Journal of chemical physics, 2019-05, Vol.150 (19), p.194106-194106

2019

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

The Journal of chemical physics, 2009-02, Vol.130 (5), p.054104-054104-20

2009

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Molpro: a general-purpose quantum chemistry program package

Wiley interdisciplinary reviews. Computational molecular science, 2012-03, Vol.2 (2), p.242-253

2012

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Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2)

The Journal of chemical physics, 2016-09, Vol.145 (12), p.124115-124115

2016

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Explicitly correlated multireference configuration interaction: MRCI-F12

The Journal of chemical physics, 2011-01, Vol.134 (3), p.034113-034113-12

2011

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The Molpro quantum chemistry package

The Journal of chemical physics, 2020-04, Vol.152 (14), p.144107-144107

2020

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A simple and efficient CCSD(T)-F12 approximation

The Journal of chemical physics, 2007-12, Vol.127 (22), p.221106-221106-4

2007

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Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar

The Journal of chemical physics, 2008-02, Vol.128 (8), p.084102-084102-12

2008

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Accurate Intermolecular Interaction Energies Using Explicitly Correlated Local Coupled Cluster Methods [PNO-LCCSD(T)-F12]

Journal of chemical theory and computation, 2019-02, Vol.15 (2), p.1044-1052

2019

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Scalable Electron Correlation Methods. 7. Local Open-Shell Coupled-Cluster Methods Using Pair Natural Orbitals: PNO-RCCSD and PNO-UCCSD

Journal of chemical theory and computation, 2020-05, Vol.16 (5), p.3135-3151

2020

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A new internally contracted multi-reference configuration interaction method

The Journal of chemical physics, 2011-08, Vol.135 (5), p.054101-054101-17

2011

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Explicitly correlated RMP2 for high-spin open-shell reference states

The Journal of chemical physics, 2008-04, Vol.128 (15), p.154103-154103-12

2008

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Multi-state local complete active space second-order perturbation theory using pair natural orbitals (PNO-MS-CASPT2)

The Journal of chemical physics, 2019-06, Vol.150 (21), p.214107-214107

2019

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Eliminating the domain error in local explicitly correlated second-order Møller-Plesset perturbation theory

The Journal of chemical physics, 2008-09, Vol.129 (10), p.101103-101103-4

Werner, Hans-Joachim

2008

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Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-10, Vol.113 (43), p.11580-11585

2009

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Analytical energy gradients for second-order multireference perturbation theory using density fitting

The Journal of chemical physics, 2013-03, Vol.138 (10), p.104104-104104

2013

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An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit

The Journal of chemical physics, 2011-10, Vol.135 (14), p.144117-144117-16

2011

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General orbital invariant MP2-F12 theory

The Journal of chemical physics, 2007-04, Vol.126 (16), p.164102-164102-18

2007

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A density-fitting implementation of the density-based basis-set correction method

Journal of computational chemistry, 2024-02, Vol.45 (15), p.1247-1253

2024

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Scalable Electron Correlation Methods. 6. Local Spin-Restricted Open-Shell Second-Order Møller–Plesset Perturbation Theory Using Pair Natural Orbitals: PNO-RMP2

Journal of chemical theory and computation, 2019-02, Vol.15 (2), p.987-1005

2019

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Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

The Journal of chemical physics, 2009-02, Vol.130 (5), p.054105-054105-10

2009

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Local explicitly correlated coupled-cluster methods: efficient removal of the basis set incompleteness and domain errors

The Journal of chemical physics, 2009-06, Vol.130 (24), p.241101-241101

2009

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The orbital-specific-virtual local coupled cluster singles and doubles method

The Journal of chemical physics, 2012-04, Vol.136 (14), p.144105-144105-16

2012

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Explicitly correlated local coupled‐cluster methods using pair natural orbitals

Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients

Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence

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

Molpro: a general-purpose quantum chemistry program package

Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2)

Explicitly correlated multireference configuration interaction: MRCI-F12

The Molpro quantum chemistry package

A simple and efficient CCSD(T)-F12 approximation

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar

Accurate Intermolecular Interaction Energies Using Explicitly Correlated Local Coupled Cluster Methods [PNO-LCCSD(T)-F12]

Scalable Electron Correlation Methods. 7. Local Open-Shell Coupled-Cluster Methods Using Pair Natural Orbitals: PNO-RCCSD and PNO-UCCSD

A new internally contracted multi-reference configuration interaction method

Explicitly correlated RMP2 for high-spin open-shell reference states

Multi-state local complete active space second-order perturbation theory using pair natural orbitals (PNO-MS-CASPT2)

Eliminating the domain error in local explicitly correlated second-order Møller-Plesset perturbation theory

Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method

Analytical energy gradients for second-order multireference perturbation theory using density fitting

An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit

General orbital invariant MP2-F12 theory

A density-fitting implementation of the density-based basis-set correction method

Scalable Electron Correlation Methods. 6. Local Spin-Restricted Open-Shell Second-Order Møller–Plesset Perturbation Theory Using Pair Natural Orbitals: PNO-RMP2

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

Local explicitly correlated coupled-cluster methods: efficient removal of the basis set incompleteness and domain errors

The orbital-specific-virtual local coupled cluster singles and doubles method

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