Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs

The Journal of Chemical Physics
Kuan-Yu Liu, John M Herbert

Abstract

Papers I and II in this series [R. M. Richard et al., J. Chem. Phys. 141, 014108 (2014); K. U. Lao et al., ibid. 144, 164105 (2016)] have attempted to shed light on precision and accuracy issues affecting the many-body expansion (MBE), which only manifest in larger systems and thus have received scant attention in the literature. Many-body counterpoise (CP) corrections are shown to accelerate convergence of the MBE, which otherwise suffers from a mismatch between how basis-set superposition error affects subsystem versus supersystem calculations. In water clusters ranging in size up to (H2O)37, four-body terms prove necessary to achieve accurate results for both total interaction energies and relative isomer energies, but the sheer number of tetramers makes the use of cutoff schemes essential. To predict relative energies of (H2O)20 isomers, two approximations based on a lower level of theory are introduced and an ONIOM-type procedure is found to be very well converged with respect to the appropriate MBE benchmark, namely, a CP-corrected supersystem calculation at the same level of theory. Results using an energy-based cutoff scheme suggest that if reasonable approximations to the subsystem energies are available (based on clas...Continue Reading

References

Sep 22, 2006·The Journal of Physical Chemistry. B·Jun CuiKenneth D Jordan
Mar 29, 2007·The Journal of Physical Chemistry. a·Dmitri G FedorovKazuo Kitaura
Feb 27, 2008·The Journal of Chemical Physics·Muneaki KamiyaMarat Valiev
Mar 25, 2010·The Journal of Chemical Physics·Nicholas J MayhallHrant P Hratchian
May 6, 2010·The Journal of Physical Chemistry. a·Dmitri G FedorovKazuo Kitaura
Apr 5, 2011·The Journal of Chemical Physics·Takeshi NagataMark S Gordon
Aug 18, 2012·The Journal of Chemical Physics·Ryan M Richard, John M Herbert
Sep 15, 2012·The Journal of Physical Chemistry. B·Heather J KulikTodd J Martinez
Mar 22, 2013·The Journal of Chemical Physics·Nityananda SahuShridhar R Gadre
May 24, 2013·The Journal of Chemical Physics·Sergey Kazachenko, Ajit J Thakkar
Dec 18, 2013·The Journal of Chemical Physics·Ryan M RichardJohn M Herbert
May 7, 2014·Accounts of Chemical Research·Nityananda Sahu, Shridhar R Gadre
May 24, 2014·Accounts of Chemical Research·Xiao HeJohn Z H Zhang
Jun 3, 2014·Accounts of Chemical Research·Ryan M RichardJohn M Herbert
Jul 10, 2014·The Journal of Chemical Physics·Ryan M RichardJohn M Herbert
Apr 9, 2015·Chemical Reviews·Lung Wa ChungKeiji Morokuma
Nov 18, 2015·Journal of Chemical Theory and Computation·John F Ouyang, Ryan P A Bettens
Nov 18, 2015·Journal of Chemical Theory and Computation·K V Jovan JoseKrishnan Raghavachari
Nov 20, 2015·Journal of Chemical Theory and Computation·Joshua D Hartman, Gregory J O Beran
Mar 12, 2013·Journal of Chemical Theory and Computation·Ryan M Richard, John M Herbert
Sep 9, 2014·Journal of Chemical Theory and Computation·John F OuyangRyan P A Bettens
Jan 10, 2012·Journal of Chemical Theory and Computation·Graham D FletcherMark S Gordon
Jan 1, 2007·Journal of Chemical Theory and Computation·Erin E Dahlke, Donald G Truhlar
Aug 15, 2013·The Journal of Physical Chemistry Letters·Ryan M RichardJohn M Herbert
May 2, 2016·The Journal of Chemical Physics·Ka Un LaoJohn M Herbert
May 18, 2016·Chemical Reviews·Gerardo Andrés CisnerosFrancesco Paesani
Sep 17, 2016·Journal of Computational Chemistry·Michio KatoudaTakahito Nakajima
Oct 26, 2016·Journal of Chemical Theory and Computation·John F Ouyang, Ryan P A Bettens
Dec 16, 2016·The Journal of Physical Chemistry. a·Hiroya Nakata, Dmitri G Fedorov
Feb 15, 2017·Journal of Chemical Theory and Computation·K V Jovan Jose, Krishnan Raghavachari
Apr 6, 2017·Journal of Chemical Theory and Computation·Jinfeng LiuXiao He
Apr 20, 2017·Journal of Chemical Theory and Computation·Guo Dong ChenZhen Hua Li
May 10, 2017·Journal of Chemical Theory and Computation·Dandan YuanShuhua Li

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Citations

Nov 4, 2017·The Journal of Chemical Physics·Jean-Philip Piquemal, Kenneth D Jordan
Nov 11, 2019·The Journal of Chemical Physics·John M Herbert
Jan 16, 2021·Journal of Chemical Theory and Computation·Marcin ModrzejewskiJiří Klimeš
Jan 9, 2021·The Journal of Chemical Physics·Duy-Khoi Dang, Paul M Zimmerman
Mar 10, 2021·The Journal of Chemical Physics·Denis G ArtiukhinOve Christiansen
Jul 2, 2021·Journal of Chemical Theory and Computation·Daniel Schmitt-Monreal, Christoph R Jacob
Nov 26, 2019·Journal of Chemical Theory and Computation·Kuan-Yu Liu, John M Herbert
Sep 11, 2018·Journal of Chemical Theory and Computation·Ka Un Lao, John M Herbert
Feb 17, 2018·Journal of Chemical Theory and Computation·Bishnu ThapaKrishnan Raghavachari
May 7, 2019·The Journal of Physical Chemistry. a·Benjamin G Peyton, T Daniel Crawford
Sep 3, 2021·The Journal of Chemical Physics·Evgeny EpifanovskyAnna I Krylov
Dec 10, 2021·Journal of Chemical Theory and Computation·Francisco Ballesteros, Ka Un Lao

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