Variational geminal-augmented multireference self-consistent field theory: two-electron systems

The Journal of Chemical Physics
Sergey A Varganov, Todd J Martínez

Abstract

We introduce a geminal-augmented multiconfigurational self-consistent field method for describing electron correlation effects. The approach is based on variational optimization of a MCSCF-type wave function augmented by a single geminal. This wave function is able to account for some dynamic correlation without explicit excitations to virtual molecular orbitals. Test calculations on two-electron systems demonstrate the ability of the proposed method to describe ionic and covalent electronic states in a balanced way, i.e., including the effects of both static and dynamic correlation simultaneously. Extension of the theory to larger systems will potentially provide an alternative to standard multireference methods.

References

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Apr 20, 2005·The Journal of Chemical Physics·Luis Serrano-AndrésRoland Lindh
Oct 19, 2005·The Journal of Chemical Physics·David P Tew, Wim Klopper
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Jun 7, 2008·Physical Chemistry Chemical Physics : PCCP·Peter M W Gill, Hans-Joachim Werner
Jul 16, 2008·The Journal of Chemical Physics·Arindam ChakrabortySharon Hammes-Schiffer
Dec 19, 2008·The Journal of Physical Chemistry. B·Aaron M VirshupTodd J Martínez

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Citations

Oct 15, 2013·The Journal of Chemical Physics·Michał LesiukRobert Moszynski
Dec 20, 2012·The Journal of Chemical Physics·Robert M ParrishC David Sherrill
Jan 26, 2011·The Journal of Chemical Physics·Toru ShiozakiHans-Joachim Werner
Mar 3, 2012·The Journal of Chemical Physics·Takeshi Yanai, Toru Shiozaki
Oct 26, 2010·The Journal of Chemical Physics·Hongjun Luo
Apr 3, 2012·The Journal of Chemical Physics·Jennifer M ElwardArindam Chakraborty
Oct 19, 2010·The Journal of Chemical Physics·Toru Shiozaki, Hans-Joachim Werner
Jul 26, 2013·The Journal of Chemical Physics·Andrew SirjoosinghSharon Hammes-Schiffer
May 17, 2014·The Journal of Chemical Physics·Klaas J H Giesbertz, Robert van Leeuwen
Sep 8, 2015·The Journal of Chemical Physics·Laimutis BytautasKlaus Ruedenberg
Jun 8, 2015·The Journal of Chemical Physics·Andrew SirjoosinghSharon Hammes-Schiffer
Dec 31, 2011·Chemical Reviews·Christof HättigDavid P Tew
Aug 16, 2017·The Journal of Chemical Physics·Yang GuoFrank Neese
Dec 20, 2011·Chemical Reviews·Liguo KongEdward F Valeev
May 22, 2018·Journal of Chemical Theory and Computation·Michael G BayneArindam Chakraborty
Feb 21, 2014·The Journal of Physical Chemistry. a·Andrew J Wallace, Deborah L Crittenden
Jul 16, 2020·Journal of Chemical Theory and Computation·Peter F McLaughlin, Arindam Chakraborty

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Software Mentioned

MATHEMATICA
CASPT2
GAMESS
MCSCF
CI
HF
CASSCF
MOLPRO
Hy

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