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The ORCA quantum chemistry program package

The Journal of chemical physics, 2020-06, Vol.152 (22), p.224108-224108

2020

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An efficient and near linear scaling pair natural orbital based local coupled cluster method

The Journal of chemical physics, 2013-01, Vol.138 (3), p.034106-034106

2013

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Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

The Journal of chemical physics, 2016-01, Vol.144 (2), p.024109-024109

2016

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Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]

The Journal of chemical physics, 2018-01, Vol.148 (1), p.011101-011101

2018

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A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

The Journal of chemical physics, 2017-04, Vol.146 (16), p.164105-164105

2017

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Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T0/T)]

The Journal of chemical physics, 2020-01, Vol.152 (2), p.024116-024116

2020

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SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals

The Journal of chemical physics, 2016-04, Vol.144 (14), p.144109-144109

2016

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Influence of Weak Brønsted Acids on Electrocatalytic CO2 Reduction by Manganese and Rhenium Bipyridine Catalysts

ACS catalysis, 2015-02, Vol.5 (2), p.900-908

2015

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Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework

Journal of chemical theory and computation, 2016-10, Vol.12 (10), p.4778-4792

2016

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Mechanistic Contrasts between Manganese and Rhenium Bipyridine Electrocatalysts for the Reduction of Carbon Dioxide

Journal of the American Chemical Society, 2014-11, Vol.136 (46), p.16285-16298

2014

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Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics

Journal of chemical theory and computation, 2020-04, Vol.16 (4), p.2224-2235

2020

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Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study

Journal of chemical theory and computation, 2014-03, Vol.10 (3), p.1099-1108

2014

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A near-linear scaling equation of motion coupled cluster method for ionized states

The Journal of chemical physics, 2018-06, Vol.148 (24), p.244101-244101

2018

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Multilayer Approach to the IP-EOM-DLPNO-CCSD Method: Theory, Implementation, and Application

Journal of chemical theory and computation, 2019-04, Vol.15 (4), p.2265-2277

2019

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Multilevel Approaches within the Local Pair Natural Orbital Framework

Journal of chemical theory and computation, 2017-07, Vol.13 (7), p.3198-3207

2017

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Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach

Journal of chemical theory and computation, 2017-07, Vol.13 (7), p.3220-3227

2017

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A binding mode hypothesis for prothioconazole binding to CYP51 derived from first principles quantum chemistry

Journal of computer-aided molecular design, 2021-04, Vol.35 (4), p.493-503

2021

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Interaction of Radical Pairs Through-Bond and Through-Space: Scope and Limitations of the Point−Dipole Approximation in Electron Paramagnetic Resonance Spectroscopy

Journal of the American Chemical Society, 2009-07, Vol.131 (29), p.10092-10106

2009

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Natural triple excitations in local coupled cluster calculations with pair natural orbitals

The Journal of chemical physics, 2013-10, Vol.139 (13), p.134101-134101

2013

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Structure-dependent H-abstraction kinetics on heterorings

Chemical physics letters, 2024-02, Vol.837, p.141078, Article 141078

2024

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Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals

The Journal of chemical physics, 2015-07, Vol.143 (3), p.034108-034108

2015

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Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-11, Vol.125 (45), p.9932-9939

2021

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Spectroscopic and Theoretical Study of a Mononuclear Manganese(III) Complex Exhibiting a Tetragonally Compressed Geometry

Inorganic chemistry, 2008-01, Vol.47 (2), p.439-447

2008

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Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following

Journal of chemical theory and computation, 2021-08, Vol.17 (8), p.4929-4945

2021

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SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals

The Journal of chemical physics, 2017-05, Vol.146 (17), p.174108-174108

2017

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The ORCA quantum chemistry program package

An efficient and near linear scaling pair natural orbital based local coupled cluster method

Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T0/T)]

SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals

Influence of Weak Brønsted Acids on Electrocatalytic CO2 Reduction by Manganese and Rhenium Bipyridine Catalysts

Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework

Mechanistic Contrasts between Manganese and Rhenium Bipyridine Electrocatalysts for the Reduction of Carbon Dioxide

Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics

Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study

A near-linear scaling equation of motion coupled cluster method for ionized states

Multilayer Approach to the IP-EOM-DLPNO-CCSD Method: Theory, Implementation, and Application

Multilevel Approaches within the Local Pair Natural Orbital Framework

Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach

A binding mode hypothesis for prothioconazole binding to CYP51 derived from first principles quantum chemistry

Interaction of Radical Pairs Through-Bond and Through-Space: Scope and Limitations of the Point−Dipole Approximation in Electron Paramagnetic Resonance Spectroscopy

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

Structure-dependent H-abstraction kinetics on heterorings

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals

Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations

Spectroscopic and Theoretical Study of a Mononuclear Manganese(III) Complex Exhibiting a Tetragonally Compressed Geometry

Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following

SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals

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