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

Robert A. Distasio; Ryan P. Steele; Young Min Rhee; Yihan Shao; Martin Head-Gordon

doi:10.1002/jcc.20604

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

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

Shared memory multiprocessing implementation of resolution-of-the-identity second-order Møller–Plesset perturbation theory with attenuated and unattenuated results for intermolecular interactions between large molecules

Molecular Physics ◽

10.1080/00268976.2013.869363 ◽

2014 ◽

Vol 112 (5-6) ◽

pp. 836-843 ◽

Cited By ~ 9

Author(s):

Matthew Goldey ◽

Robert A. DiStasio, ◽

Yihan Shao ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Shared Memory ◽

Intermolecular Interactions ◽

Second Order ◽

Large Molecules ◽

Resolution Of The Identity ◽

Moller Plesset ◽

Plesset Perturbation Theory

A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller−Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies

Journal of Chemical Theory and Computation ◽

10.1021/ct050126s ◽

2005 ◽

Vol 1 (5) ◽

pp. 862-876 ◽

Cited By ~ 72

Author(s):

Robert A. DiStasio ◽

Yousung Jung ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Resolution Of The Identity ◽

Moller Plesset ◽

Plesset Perturbation Theory ◽

Conformational Energies

Resolution-of-the-identity second-order Møller–Plesset perturbation theory with complex basis functions: Benchmark calculations and applications to strong-field ionization of polyacenes

The Journal of Chemical Physics ◽

10.1063/5.0004843 ◽

2020 ◽

Vol 152 (17) ◽

pp. 174103 ◽

Cited By ~ 2

Author(s):

Mario Hernández Vera ◽

Thomas-C. Jagau

Keyword(s):

Perturbation Theory ◽

Strong Field ◽

Second Order ◽

Basis Functions ◽

Field Ionization ◽

Strong Field Ionization ◽

Resolution Of The Identity ◽

Moller Plesset ◽

Complex Basis ◽

Plesset Perturbation Theory

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

Distributed memory parallel implementation of energies and gradients for second-order Møller–Plesset perturbation theory with the resolution-of-the-identity approximation

Physical Chemistry Chemical Physics ◽

10.1039/b515355g ◽

2006 ◽

Vol 8 (10) ◽

pp. 1159 ◽

Cited By ~ 172

Author(s):

Christof Hättig ◽

Arnim Hellweg ◽

Andreas Köhn

Keyword(s):

Perturbation Theory ◽

Distributed Memory ◽

Parallel Implementation ◽

Second Order ◽

Resolution Of The Identity ◽

Moller Plesset ◽

Plesset Perturbation Theory

A Kinetic Energy Fitting Metric for Resolution of the Identity Second-Order Møller−Plesset Perturbation Theory

The Journal of Physical Chemistry A ◽

10.1021/jp108218w ◽

2011 ◽

Vol 115 (13) ◽

pp. 2794-2801 ◽

Cited By ~ 5

Author(s):

Daniel S. Lambrecht ◽

Kai Brandhorst ◽

William H. Miller ◽

C. William McCurdy ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Kinetic Energy ◽

Second Order ◽

Resolution Of The Identity ◽

Moller Plesset ◽

Plesset Perturbation Theory

The analytical gradient of dual-basis resolution-of-the-identity second-order Møller–Plesset perturbation theory

Molecular Physics ◽

10.1080/00268970701624687 ◽

2007 ◽

Vol 105 (19-22) ◽

pp. 2731-2742 ◽

Cited By ~ 26

Author(s):

Robert A. Distasio ◽

Ryan P. Steele ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Dual Basis ◽

Resolution Of The Identity ◽

Moller Plesset ◽

Plesset Perturbation Theory

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

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