Selected-Nuclei Method for the Computation of Hyperfine Coupling Constants within Second-Order Møller–Plesset Perturbation Theory

Sigurd Vogler; Gökcen Savasci; Martin Ludwig; Christian Ochsenfeld

doi:10.1021/acs.jctc.8b00116

Selected-Nuclei Method for the Computation of Hyperfine Coupling Constants within Second-Order Møller–Plesset Perturbation Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00116 ◽

2018 ◽

Vol 14 (6) ◽

pp. 3014-3024 ◽

Cited By ~ 2

Author(s):

Sigurd Vogler ◽

Gökcen Savasci ◽

Martin Ludwig ◽

Christian Ochsenfeld

Keyword(s):

Perturbation Theory ◽

Hyperfine Coupling ◽

Second Order ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Calculation of hyperfine coupling constants using second order double perturbation theory and the configuration interaction method

Computer Physics Communications ◽

10.1016/0010-4655(79)90066-3 ◽

1979 ◽

Vol 17 (1-2) ◽

pp. 27-30 ◽

Cited By ~ 13

Author(s):

B. Burton ◽

T.A. Claxton ◽

Y. Ellinger

Keyword(s):

Perturbation Theory ◽

Configuration Interaction ◽

Hyperfine Coupling ◽

Second Order ◽

Coupling Constants ◽

Interaction Method ◽

Configuration Interaction Method ◽

Hyperfine Coupling Constants

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Derivation and assessment of relativistic hyperfine-coupling tensors on the basis of orbital-optimized second-order Møller–Plesset perturbation theory and the second-order Douglas–Kroll–Hess transformation

The Journal of Chemical Physics ◽

10.1063/1.4792362 ◽

2013 ◽

Vol 138 (10) ◽

pp. 104102 ◽

Cited By ~ 13

Author(s):

Barbara Sandhoefer ◽

Simone Kossmann ◽

Frank Neese

Keyword(s):

Perturbation Theory ◽

Hyperfine Coupling ◽

Second Order ◽

Moller Plesset ◽

Plesset Perturbation Theory

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A scaled explicitly correlated F12 correction to second-order Møller–Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/5.0033411 ◽

2021 ◽

Vol 154 (4) ◽

pp. 044101

Author(s):

L. Urban ◽

T. H. Thompson ◽

C. Ochsenfeld

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Explicitly Correlated ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method

The Journal of Chemical Physics ◽

10.1063/1.1769362 ◽

2004 ◽

Vol 121 (6) ◽

pp. 2483 ◽

Cited By ~ 215

Author(s):

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Perturbation Theory ◽

Molecular Orbital ◽

Second Order ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Moller Plesset ◽

Plesset Perturbation Theory

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NMR shielding tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge including atomic orbitals

The Journal of Chemical Physics ◽

10.1063/1.4744102 ◽

2012 ◽

Vol 137 (8) ◽

pp. 084107 ◽

Cited By ~ 25

Author(s):

Stefan Loibl ◽

Martin Schütz

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Atomic Orbitals ◽

Shielding Tensors ◽

Moller Plesset ◽

Plesset Perturbation Theory

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The molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory: The DEC-RI-MP2 gradient

The Journal of Chemical Physics ◽

10.1063/1.4956454 ◽

2016 ◽

Vol 145 (2) ◽

pp. 024106 ◽

Cited By ~ 15

Author(s):

Dmytro Bykov ◽

Kasper Kristensen ◽

Thomas Kjærgaard

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Resolution Of The Identity ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Exploring the Properties of H 2 O@C 60 with the Local Second‐Order Møller‐Plesset Perturbation Theory: Blue or Red Shift in C 60 and H 2 O Fundamentals to Expect?

ChemistrySelect ◽

10.1002/slct.202103004 ◽

2021 ◽

Vol 6 (42) ◽

pp. 11583-11590

Author(s):

Grygoriy A. Dolgonos

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Red Shift ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Publisher’s Note: “An atomic orbital-based reformulation of energy gradients in second-order Møller–Plesset perturbation theory” [J. Chem. Phys. 128, 154101 (2008)]

The Journal of Chemical Physics ◽

10.1063/1.2931939 ◽

2008 ◽

Vol 128 (20) ◽

pp. 209902 ◽

Cited By ~ 2

Author(s):

Sabine Schweizer ◽

Bernd Doser ◽

Christian Ochsenfeld

Keyword(s):

Perturbation Theory ◽

Atomic Orbital ◽

Chem Phys ◽

Second Order ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Comparison of bis(alkylthio)carbenes by density functional and Second‐order Møller–Plesset perturbation theory

Journal of Physical Organic Chemistry ◽

10.1002/poc.4122 ◽

2020 ◽

Vol 34 (1) ◽

Author(s):

Keywan Rahmi ◽

Mohammad Z. Kassaee ◽

Neda Khorshidvand

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Second Order ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Efficient parallel algorithm of second-order Møller-Plesset perturbation theory with resolution-of-identity approximation (RI-MP2)

International Journal of Quantum Chemistry ◽

10.1002/qua.22068 ◽

2009 ◽

Vol 109 (10) ◽

pp. 2121-2130 ◽

Cited By ~ 52

Author(s):

Michio Katouda ◽

Shigeru Nagase

Keyword(s):

Perturbation Theory ◽

Parallel Algorithm ◽

Second Order ◽

Moller Plesset ◽

Plesset Perturbation Theory

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