Second-order state-specific multireference Møller Plesset perturbation theory: Application to energy surfaces of diimide, ethylene, butadiene, and cyclobutadiene

Uttam Sinha Mahapatra; Sudip Chattopadhyay; Rajat K. Chaudhuri

doi:10.1002/jcc.21624

Second-order state-specific multireference Møller Plesset perturbation theory: Application to energy surfaces of diimide, ethylene, butadiene, and cyclobutadiene

Journal of Computational Chemistry ◽

10.1002/jcc.21624 ◽

2010 ◽

Vol 32 (2) ◽

pp. 325-337 ◽

Cited By ~ 12

Author(s):

Uttam Sinha Mahapatra ◽

Sudip Chattopadhyay ◽

Rajat K. Chaudhuri

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Theory Application ◽

Moller Plesset ◽

Energy Surfaces ◽

Order State ◽

Plesset Perturbation Theory

Download Full-text

An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis

Journal of Computational Chemistry ◽

10.1002/jcc.20604 ◽

2007 ◽

Vol 28 (5) ◽

pp. 839-856 ◽

Cited By ~ 102

Author(s):

Robert A. Distasio ◽

Ryan P. Steele ◽

Young Min Rhee ◽

Yihan Shao ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Conformational Analysis ◽

Second Order ◽

Theory Application ◽

Resolution Of The Identity ◽

Moller Plesset ◽

Plesset Perturbation Theory ◽

Improved Algorithm

Download Full-text

Second-Order State-Specific Multireference Møller−Plesset Perturbation Theory (SS-MRMPPT) Applied to Geometry Optimization

The Journal of Physical Chemistry A ◽

10.1021/jp911581f ◽

2010 ◽

Vol 114 (10) ◽

pp. 3668-3682 ◽

Cited By ~ 10

Author(s):

Uttam Sinha Mahapatra ◽

Sudip Chattopadhyay ◽

Rajat K Chaudhuri

Keyword(s):

Perturbation Theory ◽

Geometry Optimization ◽

Second Order ◽

Moller Plesset ◽

Order State ◽

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

Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Application of Møller-Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.2193513 ◽

2006 ◽

Vol 124 (19) ◽

pp. 194110 ◽

Cited By ~ 33

Author(s):

Minoru Hoshino ◽

Hiromi Nakai

Keyword(s):

Perturbation Theory ◽

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Theory Application ◽

Rotational Motions ◽

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

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

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

Download Full-text