An energy decomposition analysis for second-order Møller-Plesset perturbation theory based on absolutely localized molecular orbitals

The Journal of Chemical Physics
Jonathan Thirman, Martin Head-Gordon

Abstract

An energy decomposition analysis (EDA) of intermolecular interactions is proposed for second-order Møller-Plesset perturbation theory (MP2) based on absolutely localized molecular orbitals (ALMOs), as an extension to a previous ALMO-based EDA for self-consistent field methods. It decomposes the canonical MP2 binding energy by dividing the double excitations that contribute to the MP2 wave function into classes based on how the excitations involve different molecules. The MP2 contribution to the binding energy is decomposed into four components: frozen interaction, polarization, charge transfer, and dispersion. Charge transfer is defined by excitations that change the number of electrons on a molecule, dispersion by intermolecular excitations that do not transfer charge, and polarization and frozen interactions by intra-molecular excitations. The final two are separated by evaluations of the frozen, isolated wave functions in the presence of the other molecules, with adjustments for orbital response. Unlike previous EDAs for electron correlation methods, this one includes components for the electrostatics, which is vital as adjustment to the electrostatic behavior of the system is in some cases the dominant effect of the treatme...Continue Reading

References

Jul 24, 2001·Chemistry : a European Journal·P Metrangolo, G Resnati
Aug 27, 2005·The Journal of Chemical Physics·P M W GillM Head-Gordon
Jun 16, 2006·The Journal of Chemical Physics·Rustam Z KhaliullinAlexis T Bell
Aug 12, 2006·Physical Chemistry Chemical Physics : PCCP·Yihan ShaoMartin Head-Gordon
Sep 7, 2006·Journal of Computational Chemistry·Stefan Grimme
Oct 3, 2006·Journal of Molecular Modeling·Peter PolitzerJane S Murray
Jul 28, 2007·The Journal of Physical Chemistry. a·Rustam Z KhaliullinMartin Head-Gordon
Oct 5, 2007·Physical Chemistry Chemical Physics : PCCP·Jirí Cerný, Pavel Hobza
Jul 10, 2009·The Journal of Chemical Physics·Peifeng Su, Hui Li
Sep 11, 2009·The Journal of Chemical Physics·Alexandre TkatchenkoMatthias Scheffler
Jun 24, 2010·Physical Chemistry Chemical Physics : PCCP·Peter PolitzerTimothy Clark
Jan 5, 2011·The Journal of Chemical Physics·Oleg A Vydrov, Troy Van Voorhis
Mar 4, 2011·Physical Chemistry Chemical Physics : PCCP·Yirong MoJiali Gao
Mar 2, 2013·Physical Chemistry Chemical Physics : PCCP·Peter PolitzerTimothy Clark
Apr 12, 2013·Physical Chemistry Chemical Physics : PCCP·Sławomir J Grabowski
Jan 7, 2014·The Journal of Chemical Physics·David Stück, Martin Head-Gordon
Feb 24, 2015·Journal of Molecular Modeling·Peter PolitzerTimothy Clark
Apr 17, 2014·The Journal of Physical Chemistry Letters·Jonathan Thirman, Martin Head-Gordon
Nov 18, 2015·Journal of Chemical Theory and Computation·Ka Un LaoJohn M Herbert
Mar 12, 2013·Journal of Chemical Theory and Computation·Narbe MardirossianMartin Head-Gordon
Sep 9, 2014·Journal of Chemical Theory and Computation·Changwei WangSason Shaik
Nov 13, 2012·Journal of Chemical Theory and Computation·Jan ŘezáčPavel Hobza
Apr 14, 2009·Journal of Chemical Theory and Computation·Mariusz P MitorajTom Ziegler

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Citations

Apr 7, 2016·Journal of Chemical Theory and Computation·Ka Un Lao, John M Herbert
Jun 15, 2016·The Journal of Physical Chemistry. a·Maxim Tafipolsky
Aug 27, 2016·Journal of Chemical Theory and Computation·Wolfgang B SchneiderFrank Neese
Jun 22, 2016·Physical Chemistry Chemical Physics : PCCP·Binod Nepal, Steve Scheiner
Feb 9, 2017·Physical Chemistry Chemical Physics : PCCP·Yuezhi MaoMartin Head-Gordon
May 6, 2017·Chemistry : a European Journal·Changwei WangYirong Mo
Nov 24, 2019·The Journal of Chemical Physics·Srimukh Prasad VecchamMartin Head-Gordon
Oct 17, 2017·The Journal of Chemical Physics·Jérôme F Gonthier, Martin Head-Gordon
Feb 17, 2018·The Journal of Chemical Physics·Qinghui GeMartin Head-Gordon
Jun 30, 2019·Journal of Computational Chemistry·Juan AndrésÉmilie-Laure Zins
Dec 14, 2019·Physical Chemistry Chemical Physics : PCCP·Elliot RossommeMartin Head-Gordon
Jul 1, 2020·Physical Chemistry Chemical Physics : PCCP·Prasanta Bandyopadhyay, Md Motin Seikh
Nov 21, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Giovanni F CaramoriSérgio E Galembeck
Dec 24, 2020·Physical Chemistry Chemical Physics : PCCP·Srimukh Prasad VecchamMartin Head-Gordon
Jun 18, 2021·Journal of Chemical Theory and Computation·Reena SenTomasz A Wesolowski
Sep 3, 2020·Journal of Chemical Theory and Computation·Michał HapkaKatarzyna Pernal
Nov 22, 2018·Journal of Chemical Theory and Computation·Ruben StaubStephan N Steinmann
Sep 3, 2021·The Journal of Chemical Physics·Evgeny EpifanovskyAnna I Krylov
Nov 25, 2021·The Journal of Physical Chemistry. a·Li ChenYirong Mo

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