Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN

Physical Chemistry Chemical Physics : PCCP
Jie J BaoDonald G Truhlar

Abstract

Multiconfiguration pair-density functional theory (MC-PDFT) is a post multiconfiguration self-consistent field (MCSCF) method with similar performance to complete active space second-order perturbation theory (CASPT2) but with greater computational efficiency. Cyano radical (CN) is a molecule whose spectrum is well established from experiments and whose excitation energies have been used as a testing ground for theoretical methods to treat excited states of open-shell systems, which are harder and much less studied than excitation energies of closed-shell singlets. In the present work, we studied the adiabatic excitation energies of CN with MC-PDFT. Then we compared this multireference (MR) method to some single-reference (SR) methods, including time-dependent density functional theory (TDDFT) and completely renormalized equation-of-motion coupled-cluster theory with singles, doubles and noniterative triples [CR-EOM-CCSD(T)]; we also compared to some other MR methods, including configuration interaction singles and doubles (MR-CISD) and multistate CASPT2 (MS-CASPT2). Through a comparison between SR and MR methods, we achieved a better appreciation of the need to use MR methods to accurately describe higher excited states, and w...Continue Reading

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Feb 19, 1996·Physical Review Letters·M PetersilkaE K Gross
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Apr 8, 2006·The Journal of Physical Chemistry. a·Piotr A PieniazekAnna I Krylov
Jan 12, 2008·Accounts of Chemical Research·Yan Zhao, Donald G Truhlar
Nov 13, 2015·Journal of Computational Chemistry·Francesco AquilanteRoland Lindh
Nov 18, 2015·Journal of Chemical Theory and Computation·Rebecca K CarlsonLaura Gagliardi
Sep 9, 2014·Journal of Chemical Theory and Computation·Giovanni Li ManniLaura Gagliardi
May 12, 2009·Journal of Chemical Theory and Computation·Ewa PapajakDonald G Truhlar
Aug 1, 2008·Journal of Chemical Theory and Computation·Oksana TishchenkoDonald G Truhlar
Dec 22, 2016·Accounts of Chemical Research·Laura GagliardiJunwei Lucas Bao

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Citations

Apr 22, 2021·Annual Review of Physical Chemistry·Prachi SharmaLaura Gagliardi
May 8, 2020·Journal of Chemical Theory and Computation·Pierre-Francois LoosDenis Jacquemin
Sep 12, 2019·Journal of Chemical Theory and Computation·Ignacio Fdez GalvánRoland Lindh
Jul 26, 2018·Chemical Reviews·Soumen GhoshDonald G Truhlar
Jul 6, 2019·The Journal of Physical Chemistry Letters·Mireia Via-NadalEduard Matito

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Software Mentioned

ftBLYP
MR
ftPBE
CASPT2
Gaussian
TDDFT
CISD
GAMESS
IP
EOM

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