Analytical energy gradients for local second-order Møller–Plesset perturbation theory using density fitting approximations

The Journal of Chemical Physics ◽

10.1063/1.1760747 ◽

2004 ◽

Vol 121 (2) ◽

pp. 737-750 ◽

Author(s):

Martin Schütz ◽

Hans-Joachim Werner ◽

Roland Lindh ◽

Frederick R. Manby

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Density Fitting ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text

Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory: Correlation consistent basis sets for the 5d elements Hf-Pt

The Journal of Chemical Physics ◽

10.1063/1.3615062 ◽

2011 ◽

Vol 135 (4) ◽

pp. 044105 ◽

Author(s):

J. Grant Hill

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Density Fitting ◽

Correlation Consistent ◽

Consistent Basis ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text

Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations

The Journal of Chemical Physics ◽

10.1063/1.1564816 ◽

2003 ◽

Vol 118 (18) ◽

pp. 8149-8160 ◽

Author(s):

Hans-Joachim Werner ◽

Frederick R. Manby ◽

Peter J. Knowles

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Linear Scaling ◽

Density Fitting ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text

Auxiliary basis sets for density-fitting second-order Møller-Plesset perturbation theory: Weighted core-valence correlation consistent basis sets for the 4delements Y-Pd

Journal of Computational Chemistry ◽

10.1002/jcc.23372 ◽

2013 ◽

Vol 34 (25) ◽

pp. 2168-2177 ◽

Author(s):

J. Grant Hill

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Density Fitting ◽

Correlation Consistent ◽

Consistent Basis ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text

Density fitting in second-order linear-r12 Møller–Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.1594713 ◽

2003 ◽

Vol 119 (9) ◽

pp. 4607-4613 ◽

Author(s):

Frederick R. Manby

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Linear ◽

Density Fitting ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text

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

Download Full-text

Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.4732310 ◽

2012 ◽

Vol 137 (4) ◽

pp. 044103 ◽

Author(s):

Edward G. Hohenstein ◽

Robert M. Parrish ◽

Todd J. Martínez

Keyword(s):

Perturbation Theory ◽

Third Order ◽

Density Fitting ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text

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 ◽

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

Download Full-text

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 ◽

Author(s):

Stefan Loibl ◽

Martin Schütz

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Atomic Orbitals ◽

Shielding Tensors ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text

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 ◽

Author(s):

Dmytro Bykov ◽

Kasper Kristensen ◽

Thomas Kjærgaard

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Resolution Of The Identity ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text

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

Download Full-text