An atomic orbital-based reformulation of energy gradients in second-order Møller-Plesset perturbation theory

The Journal of Chemical Physics
Sabine SchweizerChristian Ochsenfeld

Abstract

A fully atomic orbital (AO)-based reformulation of second-order Møller-Plesset perturbation theory (MP2) energy gradients is introduced, which provides the basis for reducing the computational scaling with the molecular size from the fifth power to linear. Our formulation avoids any transformation between the AO and the molecular orbital (MO) basis and employs pseudodensity matrices similar to the AO-MP2 energy expressions within the Laplace scheme for energies. The explicit computation of perturbed one-particle density matrices emerging in the new AO-based gradient expression is avoided by reformulating the Z-vector method of Handy and Schaefer [J. Chem. Phys. 81, 5031 (1984)] within a density matrix-based scheme.

References

Jul 23, 2004·The Journal of Chemical Physics·Svein SaebøPeter Pulay
Nov 20, 2004·The Journal of Chemical Physics·Yousung JungMartin Head-Gordon
Nov 19, 2005·The Journal of Chemical Physics·Daniel S Lambrecht, Christian Ochsenfeld
Nov 19, 2005·The Journal of Chemical Physics·Daniel S LambrechtChristian Ochsenfeld
May 1, 2007·Journal of Chemical Theory and Computation·Rohini C LochanMartin Head-Gordon

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Citations

Jun 7, 2008·Physical Chemistry Chemical Physics : PCCP·Bernd DoserChristian Ochsenfeld
Oct 24, 2012·Physical Chemistry Chemical Physics : PCCP·Kasper KristensenJacek Jakowski
Jan 14, 2014·Journal of Chemical Theory and Computation·Asbjörn M BurowHenk Eshuis
Jun 3, 2009·The Journal of Chemical Physics·Jan ZienauChristian Ochsenfeld
Feb 8, 2013·The Journal of Chemical Physics·Masato Kobayashi, Hiromi Nakai
Feb 24, 2011·The Journal of Chemical Physics·Matthias BeerChristian Ochsenfeld
Jan 10, 2013·The Journal of Chemical Physics·Simon A MaurerChristian Ochsenfeld
Jul 10, 2010·The Journal of Chemical Physics·Marcin ZiółkowskiPoul Jørgensen
Feb 22, 2013·The Journal of Chemical Physics·David S HollmanHenry F Schaefer
Jun 16, 2014·The Journal of Chemical Physics·Simon A MaurerChristian Ochsenfeld
May 2, 2016·The Journal of Chemical Physics·Patrick EttenhuberKasper Kristensen
Apr 17, 2020·Journal of Computational Chemistry·Arno Förster, Lucas Visscher
Nov 4, 2017·The Journal of Chemical Physics·Chenchen Song, Todd J Martínez
Jan 3, 2019·The Journal of Chemical Physics·Matthias Beuerle, Christian Ochsenfeld
Nov 11, 2020·The Journal of Chemical Physics·Kesha Sorathia, David P Tew
Aug 10, 2010·Journal of Chemical Theory and Computation·Simone Kossmann, Frank Neese
Dec 31, 2010·The Journal of Physical Chemistry. a·Ágnes Szabados, Péter Nagy
Oct 20, 2020·Journal of Chemical Theory and Computation·Michael GlasbrennerChristian Ochsenfeld
Jan 14, 2020·Journal of Chemical Theory and Computation·Arno FörsterLucas Visscher
Dec 10, 2019·Journal of Chemical Theory and Computation·Ruiyi ZhouJun Yang
Aug 2, 2019·Journal of Chemical Theory and Computation·Daniel GrafChristian Ochsenfeld
May 16, 2018·Journal of Chemical Theory and Computation·Sigurd VoglerChristian Ochsenfeld

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Software Mentioned

MP2
AO

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