Multicentered valence electron effective potentials: a solution to the link atom problem for ground and excited electronic states

The Journal of Chemical Physics
Petr Slavícek, Todd J Martínez

Abstract

We introduce a multicentered valence electron effective potential (MC-VEEP) description of functional groups which succeeds even in the context of excited electronic states. The MC-VEEP is formulated within the ansatz which is familiar for effective core potentials in quantum chemistry, and so can be easily incorporated in any quantum chemical calculation. By demanding that both occupied and virtual orbitals are described correctly on the MC-VEEP, we are able to ensure correct behavior even when the MC-VEEP borders an electronically excited region. However, the present formulation does require that the electrons represented by the MC-VEEP are primarily spectators and not directly participating in the electronic excitation. We point out the importance of separating the electrostatic and exchange-repulsion components of the MC-VEEP in order that interactions between the effective potential and other nuclei can be modeled correctly. We present a MC-VEEP for methyl radical with one active electron which is tested in several conjugated molecules. We discuss the use of the MC-VEEP as a solution to the "link atom" problem in hybrid quantum mechanical/molecular mechanical methods. We also discuss the limitations and further development...Continue Reading

References

Feb 24, 2001·Journal of Chemical Information and Computer Sciences·K G Dyall
May 16, 2002·Journal of Computational Chemistry·Hermann StollMichael Dolg
Oct 16, 2003·Journal of the American Chemical Society·Chaehyuk KoTodd J Martínez
Aug 31, 2004·The Journal of Chemical Physics·Koji Yasuda, Daisuke Yamaki
Mar 3, 2005·The Journal of Chemical Physics·Gino A DiLabioErin R Johnson
Mar 31, 2005·Journal of the American Chemical Society·Joshua D Coe, Todd J Martínez

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Citations

Aug 17, 2010·The Journal of Chemical Physics·Marco CaricatoMichael J Frisch
Apr 17, 2009·The Journal of Chemical Physics·Jiangping HeL Kantorovich
Feb 8, 2013·The Journal of Chemical Physics·Robin ChaudretWeitao Yang
Jul 15, 2015·The Journal of Chemical Physics·Chenchen SongTodd J Martínez
Nov 23, 2007·Annual Review of Physical Chemistry·Patrick Huang, Emily A Carter
Nov 5, 2016·The Journal of Physical Chemistry. B·Heather J KulikTodd J Martínez
Jan 10, 2017·Journal of Chemical Theory and Computation·Maria Karelina, Heather J Kulik
Jan 29, 2009·Angewandte Chemie·Hans Martin Senn, Walter Thiel
Jan 20, 2016·Journal of Computational Chemistry·Eric G KratzG Andrés Cisneros
Jul 31, 2018·Physical Chemistry Chemical Physics : PCCP·Heather J Kulik
Sep 6, 2012·Journal of Computational Chemistry·J Drujon, Y Carissan
Oct 2, 2019·Reaction Chemistry & Engineering·Zhongyue YangHeather J Kulik
Jun 9, 2009·Journal of Chemical Theory and Computation·Sittipong Komin, Daniel Sebastiani
Feb 14, 2008·The Journal of Physical Chemistry. a·Yu-ya OhnishiShigeyoshi Sakaki
Dec 19, 2008·The Journal of Physical Chemistry. B·Aaron M VirshupTodd J Martínez
Nov 5, 2011·Chemical Reviews·David R Yarkony
Mar 12, 2013·Journal of Chemical Theory and Computation·Gerald Knizia, Garnet Kin-Lic Chan
Apr 9, 2015·Chemical Reviews·Lung Wa ChungKeiji Morokuma
Jul 13, 2012·The Journal of Physical Chemistry. a·Felix PlasserHans Lischka
Apr 4, 2020·Journal of Chemical Theory and Computation·Rimsha Mehmood, Heather J Kulik
Feb 8, 2020·Journal of Chemical Theory and Computation·Alireza Marefat KhahChristof Hättig
Apr 14, 2007·The Journal of Physical Chemistry. a·Yihan Shao, Jing Kong

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