Role of Valence and Semicore Electron Correlation on Spin Gaps in Fe(II)-Porphyrins

Journal of Chemical Theory and Computation
Giovanni Li ManniAli Alavi

Abstract

The role of valence and semicore correlation in differentially stabilizing the intermediate spin state of Fe(II)-porphyrins is analyzed. For CASSCF treatments of valence correlation, a (32,34) active space containing metal 3 d, d' orbitals and the entire π system of the porphyrin is necessary to stabilize the intermediate spin state. Semicore correlation provides a minor (-1.6 kcal/mol) but quantitatively significant correction. Accounting for valence, semicore, and correlation beyond the active space enlarges the (3 E g-5 A1 g) spin gap to -5.7 kcal/mol.

References

Feb 12, 2009·The Journal of Chemical Physics·Gerald KniziaHans-Joachim Werner
Dec 31, 2011·Chemical Reviews·Christof HättigDavid P Tew
Jul 19, 2013·The Journal of Chemical Physics·Daniel Kats, Frederick R Manby
Sep 14, 2013·The Journal of Chemical Physics·Zoltán RolikMihály Kállay
Nov 13, 2015·Journal of Computational Chemistry·Francesco AquilanteRoland Lindh
Mar 30, 2018·The Journal of Physical Chemistry. a·Giovanni Li Manni, Ali Alavi
Apr 4, 2018·Journal of Chemical Theory and Computation·Quan Manh PhungKristine Pierloot

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Citations

Jul 28, 2020·Physical Chemistry Chemical Physics : PCCP·Andrej AntalíkLibor Veis
Jul 28, 2020·The Journal of Chemical Physics·Kai GutherAli Alavi
May 24, 2019·The Journal of Chemical Physics·David A KreplinHans-Joachim Werner
Oct 20, 2020·Physical Chemistry Chemical Physics : PCCP·Jhonathan Rosa de SouzaPaula Homem-de-Mello
Dec 31, 2020·Journal of Computational Chemistry·Jiri BrabecLibor Veis
Feb 11, 2021·The Journal of Physical Chemistry. a·Alan E Rask, Paul M Zimmerman
Nov 4, 2020·The Journal of Chemical Physics·Nick S BluntSandeep Sharma
Feb 14, 2020·Journal of Chemical Theory and Computation·Giovanni Li ManniAli Alavi
Aug 7, 2021·Physical Chemistry Chemical Physics : PCCP·Abhishek Khedkar, Michael Roemelt
Sep 12, 2019·Journal of Chemical Theory and Computation·Ignacio Fdez GalvánRoland Lindh
Jul 3, 2019·Journal of Chemical Theory and Computation·Quan Manh PhungMilica Feldt
Jan 22, 2020·The Journal of Physical Chemistry. a·Samuel J StoneburnerLaura Gagliardi
Feb 29, 2020·Journal of Chemical Theory and Computation·Daniel S LevineMartin Head-Gordon
Aug 14, 2020·Journal of Chemical Theory and Computation·Eugenio VitaleDaniel Kats
Sep 2, 2021·Journal of Chemical Theory and Computation·Werner DobrautzGiovanni Li Manni
Sep 22, 2021·Journal of Chemical Theory and Computation·Leonard R MaurerAndreas Hansen

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Software Mentioned

CASPT2
MRCC
Molcas
OpenMolcas
NEVPT2
CAS
CASSCF
MOLPRO
Stochastic
ROHF

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