Analytical energy gradients in second-order Mo/ller–Plesset perturbation theory for extended systems

So Hirata; Suehiro Iwata

doi:10.1063/1.477020

Analytical energy gradients in second-order Mo/ller–Plesset perturbation theory for extended systems

The Journal of Chemical Physics ◽

10.1063/1.477020 ◽

1998 ◽

Vol 109 (11) ◽

pp. 4147-4155 ◽

Cited By ~ 44

Author(s):

So Hirata ◽

Suehiro Iwata

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Extended Systems ◽

Plesset Perturbation Theory

Download Full-text

Second-order Mo̸ller–Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set

The Journal of Chemical Physics ◽

10.1063/1.3126249 ◽

2009 ◽

Vol 130 (18) ◽

pp. 184103 ◽

Cited By ~ 152

Author(s):

M. Marsman ◽

A. Grüneis ◽

J. Paier ◽

G. Kresse

Keyword(s):

Perturbation Theory ◽

Plane Wave ◽

Second Order ◽

Basis Set ◽

Extended Systems ◽

Projector Augmented Wave ◽

Plesset Perturbation Theory

Download Full-text

Second-order Møller–Plesset perturbation theory applied to extended systems. II. Structural and energetic properties

The Journal of Chemical Physics ◽

10.1063/1.3466765 ◽

2010 ◽

Vol 133 (7) ◽

pp. 074107 ◽

Cited By ~ 107

Author(s):

Andreas Grüneis ◽

Martijn Marsman ◽

Georg Kresse

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Extended Systems ◽

Energetic Properties ◽

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

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

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 ◽

Cited By ~ 25

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 ◽

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

Download Full-text

Infrared and Raman spectra and vibrational analyses calculated with Moeller–Plesset perturbation theory of second order of nitrosoethylene and its chloro-derivatives

Journal of Molecular Modeling ◽

10.1007/s00894-005-0281-6 ◽

2005 ◽

Vol 11 (6) ◽

pp. 542-550

Author(s):

Wolfgang Förner ◽

Hassan M. Badawi

Keyword(s):

Perturbation Theory ◽

Raman Spectra ◽

Second Order ◽

Infrared And Raman Spectra ◽

Chloro Derivatives ◽

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

Second Order Local Mller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code

Progress in Physical Chemistry Volume 3 ◽

10.1524/9783486711639.151 ◽

2010 ◽

pp. 151-164

Author(s):

Denis Usvyat ◽

Lorenzo Maschio ◽

Cesare Pisani ◽

Martin Schütz

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Periodic Systems ◽

Plesset Perturbation Theory

Download Full-text

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

Download Full-text