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Software update: The ORCA program system—Version 5.0

Wiley interdisciplinary reviews. Computational molecular science, 2022-09, Vol.12 (5), p.e1606-n/a

Neese, Frank

2022

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Software update: the ORCA program system, version 4.0

Wiley interdisciplinary reviews. Computational molecular science, 2018-01, Vol.8 (1), p.e1327-n/a

Neese, Frank

2018

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The ORCA program system

Wiley interdisciplinary reviews. Computational molecular science, 2012-01, Vol.2 (1), p.73-78

Neese, Frank

2012

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Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory

The Journal of chemical physics, 2007-10, Vol.127 (16), p.164112-164112

Neese, Frank

2007

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Importance of Direct Spin−Spin Coupling and Spin-Flip Excitations for the Zero-Field Splittings of Transition Metal Complexes: A Case Study

Journal of the American Chemical Society, 2006-08, Vol.128 (31), p.10213-10222

Neese, Frank

2006

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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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The ORCA quantum chemistry program package

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

2020

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A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry

Journal of biological inorganic chemistry, 2006-09, Vol.11 (6), p.702-711

Neese, Frank

2006

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An overlap fitted chain of spheres exchange method

The Journal of chemical physics, 2011-10, Vol.135 (14), p.144105-144105-11

2011

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An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix

Journal of computational chemistry, 2003-11, Vol.24 (14), p.1740-1747

Neese, Frank

2003

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Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme

Journal of computational chemistry, 2020-04, Vol.41 (9), p.922-939

2020

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Chemical applications carried out by local pair natural orbital based coupled-cluster methods

Chemical Society reviews, 2014-07, Vol.43 (14), p.532-541

2014

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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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Comparison of two efficient approximate Hartee–Fock approaches

Chemical physics letters, 2009-10, Vol.481 (4), p.240-243

2009

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Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2)

The Journal of chemical physics, 2019-04, Vol.150 (16), p.164102-164102

2019

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Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

Chemical physics, 2009-02, Vol.356 (1-3), p.98-109

2009

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Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective

Coordination chemistry reviews, 2017-08, Vol.344, p.2-25

2017

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A spectroscopy oriented configuration interaction procedure

The Journal of chemical physics, 2003-11, Vol.119 (18), p.9428-9443

Neese, Frank

2003

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Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes

Inorganic chemistry, 2017-08, Vol.56 (15), p.8802-8816

2017

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Automatic Generation of Auxiliary Basis Sets

Journal of chemical theory and computation, 2017-02, Vol.13 (2), p.554-562

2017

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Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge

Inorganic chemistry, 2017-02, Vol.56 (3), p.1470-1477

2017

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Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods

Journal of the American Chemical Society, 2020-02, Vol.142 (7), p.3613-3625

2020

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Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method

The Journal of chemical physics, 2009-03, Vol.130 (11), p.114108-114108-18

2009

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A fully variational spin-orbit coupled complete active space self-consistent field approach: application to electron paramagnetic resonance g-tensors

The Journal of chemical physics, 2013-03, Vol.138 (10), p.104113-104113

2013

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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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Software update: The ORCA program system—Version 5.0

Software update: the ORCA program system, version 4.0

The ORCA program system

Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory

Importance of Direct Spin−Spin Coupling and Spin-Flip Excitations for the Zero-Field Splittings of Transition Metal Complexes: A Case Study

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

The ORCA quantum chemistry program package

A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry

An overlap fitted chain of spheres exchange method

An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix

Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme

Chemical applications carried out by local pair natural orbital based coupled-cluster methods

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

Comparison of two efficient approximate Hartee–Fock approaches

Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2)

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective

A spectroscopy oriented configuration interaction procedure

Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes

Automatic Generation of Auxiliary Basis Sets

Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge

Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods

Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method

A fully variational spin-orbit coupled complete active space self-consistent field approach: application to electron paramagnetic resonance g-tensors

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)]

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