Second-order Møller–Plesset theory with linear R12 terms (MP2-R12) revisited: Auxiliary basis set method and massively parallel implementation

Edward F. Valeev; Curtis L. Janssen

doi:10.1063/1.1759319

Second-order Møller–Plesset theory with linear R12 terms (MP2-R12) revisited: Auxiliary basis set method and massively parallel implementation

The Journal of Chemical Physics ◽

10.1063/1.1759319 ◽

2004 ◽

Vol 121 (3) ◽

pp. 1214-1227 ◽

Cited By ~ 63

Author(s):

Edward F. Valeev ◽

Curtis L. Janssen

Keyword(s):

Parallel Implementation ◽

Second Order ◽

Basis Set ◽

Massively Parallel ◽

Moller Plesset

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A comparison of linear and nonlinear correlation factors for basis set limit Møller-Plesset second order binding energies and structures of He2, Be2, and Ne2

The Journal of Chemical Physics ◽

10.1063/1.2338037 ◽

2006 ◽

Vol 125 (9) ◽

pp. 094302 ◽

Cited By ~ 65

Author(s):

David P. Tew ◽

Wim Klopper

Keyword(s):

Second Order ◽

Binding Energies ◽

Basis Set ◽

Nonlinear Correlation ◽

Linear And Nonlinear ◽

Moller Plesset ◽

Correlation Factors

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Attenuating Away the Errors in Inter- and Intramolecular Interactions from Second-Order Møller–Plesset Calculations in the Small Aug-cc-pVDZ Basis Set

The Journal of Physical Chemistry Letters ◽

10.1021/jz301694b ◽

2012 ◽

Vol 3 (23) ◽

pp. 3592-3598 ◽

Cited By ~ 26

Author(s):

Matthew Goldey ◽

Martin Head-Gordon

Keyword(s):

Second Order ◽

Intramolecular Interactions ◽

Basis Set ◽

Moller Plesset

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Complete basis set limits of local second-order Møller–Plesset perturbation theory

Molecular Physics ◽

10.1080/00268976.2013.809803 ◽

2013 ◽

Vol 111 (9-11) ◽

pp. 1178-1189

Author(s):

Kameron R. Jorgensen ◽

Vinay V. Ramasesh ◽

Sonja Hannibal ◽

Nathan J. DeYonker ◽

Angela K. Wilson

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Basis Set ◽

Complete Basis ◽

Complete Basis Set ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Basis set limits of the second order Møller-Plesset correlation energies of water, methane, acetylene, ethylene, and benzene

The Journal of Chemical Physics ◽

10.1063/1.2794036 ◽

2007 ◽

Vol 127 (14) ◽

pp. 144104 ◽

Cited By ~ 26

Author(s):

Daisuke Yamaki ◽

Henrik Koch ◽

Seiichiro Ten-no

Keyword(s):

Second Order ◽

Basis Set ◽

Moller Plesset

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MPI/OpenMP Hybrid Parallel Algorithm of Resolution of Identity Second-Order Møller–Plesset Perturbation Calculation for Massively Parallel Multicore Supercomputers

Journal of Chemical Theory and Computation ◽

10.1021/ct400795v ◽

2013 ◽

Vol 9 (12) ◽

pp. 5373-5380 ◽

Cited By ~ 31

Author(s):

Michio Katouda ◽

Takahito Nakajima

Keyword(s):

Parallel Algorithm ◽

Second Order ◽

Massively Parallel ◽

Perturbation Calculation ◽

Moller Plesset

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MPI/OpenMP hybrid parallel algorithm for resolution of identity second-order Møller-Plesset perturbation calculation of analytical energy gradient for massively parallel multicore supercomputers

Journal of Computational Chemistry ◽

10.1002/jcc.24701 ◽

2017 ◽

Vol 38 (8) ◽

pp. 489-507

Author(s):

Michio Katouda ◽

Takahito Nakajima

Keyword(s):

Parallel Algorithm ◽

Second Order ◽

Massively Parallel ◽

Perturbation Calculation ◽

Energy Gradient ◽

Moller Plesset

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Massively parallel and linear-scaling algorithm for second-order Møller–Plesset perturbation theory applied to the study of supramolecular wires

Computer Physics Communications ◽

10.1016/j.cpc.2016.11.002 ◽

2017 ◽

Vol 212 ◽

pp. 152-160 ◽

Cited By ~ 7

Author(s):

Thomas Kjærgaard ◽

Pablo Baudin ◽

Dmytro Bykov ◽

Janus Juul Eriksen ◽

Patrick Ettenhuber ◽

...

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Massively Parallel ◽

Linear Scaling ◽

Moller Plesset ◽

Plesset Perturbation Theory

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MPI/OpenMP hybrid parallel implementation of second-order Møller–Plesset perturbation theory using numerical quadratures

Theoretical Chemistry Accounts ◽

10.1007/s00214-011-0980-2 ◽

2011 ◽

Vol 130 (2-3) ◽

pp. 317-321 ◽

Cited By ~ 12

Author(s):

Kazuya Ishimura ◽

Seiichiro Ten-no

Keyword(s):

Perturbation Theory ◽

Parallel Implementation ◽

Second Order ◽

Moller Plesset ◽

Plesset Perturbation Theory ◽

Numerical Quadratures

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Convergence of attenuated second order Møller–Plesset perturbation theory towards the complete basis set limit

Chemical Physics Letters ◽

10.1016/j.cplett.2014.05.092 ◽

2014 ◽

Vol 608 ◽

pp. 249-254 ◽

Cited By ~ 5

Author(s):

Matthew B. Goldey ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Basis Set ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Second-order Møller–Plesset perturbation theory without basis set superposition error. II. Open-shell systems

The Journal of Chemical Physics ◽

10.1063/1.1650306 ◽

2004 ◽

Vol 120 (13) ◽

pp. 5882-5889 ◽

Cited By ~ 12

Author(s):

P. Salvador ◽

I. Mayer

Keyword(s):

Perturbation Theory ◽

Open Shell ◽

Second Order ◽

Basis Set ◽

Basis Set Superposition Error ◽

Moller Plesset ◽

Plesset Perturbation Theory

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