The spin-flip extended single excitation configuration interaction method

The Journal of Chemical Physics
David Casanova, Martin Head-Gordon

Abstract

An extension of the spin-flip single excitation configuration interaction (SF-CIS) method is introduced. The extension, abbreviated as SF-XCIS, includes all configurations in which no more than one virtual level of the high spin triplet reference becomes occupied and no more than one doubly occupied level becomes vacant. The number of such configurations is quadratic with molecule size, and the method is implemented in a direct algorithm whose cost scales in the same way with molecule size as CIS itself, thus permitting applications to large systems. Starting from a spin restricted triplet determinant, SF-XCIS yields spin-pure singlet, triplet, and quintet states, and treats both half-occupied reference orbitals in a fully balanced way to allow application to strongly correlated problems. Tests on bond dissociation in the HF molecule, the torsional potential of ethylene, and excited states of polyenes show encouraging improvements using SF-XCIS compared to SF-CIS and a previously suggested extension, the spin-complete CIS model.

References

Jul 23, 2004·The Journal of Chemical Physics·Xiangzhu Li, Josef Paldus
Aug 12, 2006·Physical Chemistry Chemical Physics : PCCP·Yihan ShaoMartin Head-Gordon

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Citations

Feb 11, 2014·Journal of Chemical Theory and Computation·Nicholas J MayhallMartin Head-Gordon
Mar 25, 2014·The Journal of Chemical Physics·Eric J Sundstrom, Martin Head-Gordon
Mar 25, 2011·The Journal of Chemical Physics·Monika MusiałRodney J Bartlett
Aug 3, 2011·The Journal of Chemical Physics·Ethan Alguire, Joseph E Subotnik
Mar 5, 2009·The Journal of Chemical Physics·John A ParkhillMartin Head-Gordon
Aug 17, 2010·The Journal of Chemical Physics·Zhendong Li, Wenjian Liu
Oct 10, 2014·The Journal of Chemical Physics·Nicholas J Mayhall, Martin Head-Gordon
May 5, 2016·Journal of Chemical Theory and Computation·Antonio PrljClémence Corminboeuf
Aug 15, 2017·Physical Chemistry Chemical Physics : PCCP·Suvonil Sinha RaySudip Chattopadhyay
Mar 5, 2014·Journal of Computational Chemistry·David Casanova
Oct 24, 2009·Physical Chemistry Chemical Physics : PCCP·David Casanova, Martin Head-Gordon
Sep 19, 2014·Physical Chemistry Chemical Physics : PCCP·Nicholas J MayhallMartin Head-Gordon
Jan 23, 2020·Physical Chemistry Chemical Physics : PCCP·David Casanova, Anna I Krylov
Dec 24, 2019·Physical Chemistry Chemical Physics : PCCP·Joani Mato, Mark S Gordon
Nov 22, 2012·Physical Chemistry Chemical Physics : PCCP·Franziska BellMartin Head-Gordon
Apr 24, 2020·The Journal of Chemical Physics·Giuseppe M J BarcaMark S Gordon
Jan 9, 2017·The Journal of Chemical Physics·Alan D Chien, Paul M Zimmerman
Jun 6, 2017·Journal of Computational Chemistry·Takao TsunedaAyako Nakata
Jan 11, 2018·Physical Chemistry Chemical Physics : PCCP·Joani Mato, Mark S Gordon
Jan 5, 2021·Journal of Chemical Theory and Computation·Yevhen HorbatenkoCheol Ho Choi
Feb 11, 2021·The Journal of Physical Chemistry. a·Alan E Rask, Paul M Zimmerman

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Software Mentioned

CHEM
CCSD
SF
CIS
SC
XCIS

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