Ab initio effective rotational and rovibrational Hamiltonians for non-rigid systems via curvilinear second order vibrational Møller–Plesset perturbation theory

P. Bryan Changala; Joshua H. Baraban

doi:10.1063/1.4966234

Ab initio effective rotational and rovibrational Hamiltonians for non-rigid systems via curvilinear second order vibrational Møller–Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.4966234 ◽

2016 ◽

Vol 145 (17) ◽

pp. 174106 ◽

Cited By ~ 23

Author(s):

P. Bryan Changala ◽

Joshua H. Baraban

Keyword(s):

Perturbation Theory ◽

Ab Initio ◽

Second Order ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B3LYP Density-Functional Theory (DFT) and ab Initio Second Order Møller−Plesset Perturbation Theory (MP2) Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp003098c ◽

2001 ◽

Vol 105 (22) ◽

pp. 5431-5437 ◽

Cited By ~ 30

Author(s):

Tong Liu ◽

Jiande Gu ◽

Xiao-Jian Tan ◽

Wei-Liang Zhu ◽

Xiao-Min Luo ◽

...

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Ab Initio ◽

Density Functional ◽

Second Order ◽

Functional Theory ◽

Moller Plesset ◽

Theoretical Insight ◽

Insight Into ◽

Plesset Perturbation Theory

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Influence of the Water Molecule on Cation−π Interaction: Ab Initio Second Order Møller−Plesset Perturbation Theory (MP2) Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp044568w ◽

2005 ◽

Vol 109 (12) ◽

pp. 5945-5949 ◽

Cited By ~ 32

Author(s):

Yechun Xu ◽

Jianhua Shen ◽

Weiliang Zhu ◽

Xiaomin Luo ◽

Kaixian Chen ◽

...

Keyword(s):

Perturbation Theory ◽

Water Molecule ◽

Ab Initio ◽

Second Order ◽

Mp2 Calculations ◽

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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