Singlet-Triplet Gaps through Incremental Full Configuration Interaction

The Journal of Physical Chemistry. a
Paul M Zimmerman

Abstract

The method of increments is herein applied to produce accurate singlet-triplet gaps in a variety of challenging polyatomic systems involving main group elements. This strategy computes incremental Full Configuration Interaction (iFCI) energies for the two spin states in a size-extensive n-body expansion. iFCI avoids exponential costs when n is small and thus is dependent on choice of reference function to maintain good accuracy at polynomial cost. The new algorithm presented in this article therefore employs a high-spin perfect pairing reference to capture the major qualities of the singlet and triplet wave functions at n = 0. Systematic studies will show that singlet-triplet gap predictions approach 1 kcal/mol accuracy at small n (n ≤ 3) compared with available experimental and high-level theoretical values.

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Citations

Sep 22, 2018·Journal of Computational Chemistry·M W Li, P M Zimmerman
Oct 5, 2019·Nature Communications·Bikash KanungoVikram Gavini
Jul 1, 2019·The Journal of Chemical Physics·Paul M Zimmerman, Alan E Rask
Feb 11, 2021·The Journal of Physical Chemistry. a·Alan E Rask, Paul M Zimmerman
Jan 9, 2021·The Journal of Chemical Physics·Duy-Khoi Dang, Paul M Zimmerman
Oct 24, 2020·The Journal of Chemical Physics·Janus J Eriksen, Jürgen Gauss
Feb 24, 2018·The Journal of Physical Chemistry. a·Alan D ChienPaul M Zimmerman
Nov 28, 2019·The Journal of Physical Chemistry Letters·Janus Juul Eriksen, Jürgen Gauss
Dec 5, 2017·Journal of Chemical Theory and Computation·Rodrigo A Moreira
Dec 29, 2020·The Journal of Physical Chemistry Letters·Janus J Eriksen
Sep 12, 2017·The Journal of Physical Chemistry Letters·Janus J EriksenJürgen Gauss
Aug 21, 2018·Journal of Chemical Theory and Computation·Janus J Eriksen, Jürgen Gauss
Aug 6, 2019·Journal of Chemical Theory and Computation·James SheeRichard A Friesner
Sep 3, 2021·The Journal of Chemical Physics·Evgeny EpifanovskyAnna I Krylov
Sep 24, 2021·Journal of Chemical Theory and Computation·Ilia M Mazin, Alexander Yu Sokolov
Dec 14, 2021·The Journal of Physical Chemistry Letters·Bikash KanungoVikram Gavini

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