Quantification of the Ionic Character of Multiconfigurational Wave Functions: The
Journal
The journal of physical chemistry. A
ISSN: 1520-5215
Titre abrégé: J Phys Chem A
Pays: United States
ID NLM: 9890903
Informations de publication
Date de publication:
23 Nov 2023
23 Nov 2023
Historique:
medline:
18
10
2023
pubmed:
18
10
2023
entrez:
18
10
2023
Statut:
ppublish
Résumé
The complete active space self-consistent field (CASSCF) method is a cornerstone in modern excited-state quantum chemistry providing the starting point for most common multireference computations. However, CASSCF, when used with a minimal active space, can produce significant errors (>2 eV) even for the excitation energies of simple hydrocarbons if the states of interest possess ionic character. After illustrating this problem in some detail, we present a diagnostic for ionic character, denoted as
Identifiants
pubmed: 37851528
doi: 10.1021/acs.jpca.3c05559
pmc: PMC10683019
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
9842-9852Références
Chem Rev. 2018 Aug 8;118(15):7293-7361
pubmed: 30040389
J Chem Theory Comput. 2011 May 10;7(5):1296-306
pubmed: 26610124
J Chem Theory Comput. 2018 Dec 11;14(12):6139-6148
pubmed: 30299941
Chem Sci. 2023 Mar 15;14(15):4012-4026
pubmed: 37063798
J Chem Phys. 2014 Aug 14;141(6):064113
pubmed: 25134557
Acc Chem Res. 2018 Sep 18;51(9):2215-2224
pubmed: 30141908
J Chem Phys. 2020 Feb 28;152(8):084108
pubmed: 32113349
J Phys Chem Lett. 2020 Aug 6;11(15):5883-5889
pubmed: 32589027
Phys Chem Chem Phys. 2021 Dec 1;23(46):26135-26150
pubmed: 34792045
J Chem Theory Comput. 2023 Oct 24;19(20):6933-6991
pubmed: 37216210
J Chem Phys. 2008 Jan 28;128(4):044118
pubmed: 18247941
J Chem Theory Comput. 2023 Apr 25;19(8):2340-2352
pubmed: 37022304
J Am Chem Soc. 2017 Jul 12;139(27):9302-9316
pubmed: 28605917
J Phys Chem Lett. 2017 Mar 16;8(6):1205-1210
pubmed: 28230997
Methods Appl Fluoresc. 2017 Mar 09;5(1):012001
pubmed: 28276340
J Chem Phys. 2014 Jul 14;141(2):024106
pubmed: 25027998
J Phys Chem B. 2006 Aug 31;110(34):17268-81
pubmed: 16928026
Proc Natl Acad Sci U S A. 2016 Aug 30;113(35):E5098-107
pubmed: 27528690
J Chem Theory Comput. 2020 Jul 14;16(7):4373-4387
pubmed: 32536161
J Phys Chem Lett. 2022 Dec 29;13(51):12011-12018
pubmed: 36541684
J Phys Chem Lett. 2019 Oct 17;10(20):6112-6117
pubmed: 31573203
J Chem Phys. 2004 May 1;120(17):7849-60
pubmed: 15267700
J Phys Chem A. 2019 Jun 27;123(25):5223-5230
pubmed: 31150228
J Phys Chem A. 2015 Feb 12;119(6):1023-36
pubmed: 25584785
J Chem Theory Comput. 2016 Jun 14;12(6):2652-60
pubmed: 27144975
J Chem Theory Comput. 2017 Sep 12;13(9):4297-4306
pubmed: 28719203
J Phys Chem A. 2014 Dec 26;118(51):11943-55
pubmed: 25068677
J Comput Chem. 2009 Jun;30(8):1319-33
pubmed: 19009592
J Chem Theory Comput. 2014 Sep 9;10(9):3896-905
pubmed: 26588533
J Comput Chem. 2023 May 30;44(14):1381-1394
pubmed: 36825673
Chemphyschem. 2012 Jan 16;13(1):28-51
pubmed: 21922624
J Chem Phys. 2020 Apr 7;152(13):134110
pubmed: 32268762
J Comput Chem. 2017 Sep 30;38(25):2151-2156
pubmed: 28763141
J Chem Theory Comput. 2017 Nov 14;13(11):5343-5353
pubmed: 28972759
J Chem Phys. 2021 Aug 28;155(8):084801
pubmed: 34470363
J Chem Theory Comput. 2018 Feb 13;14(2):710-725
pubmed: 29323887
Angew Chem Int Ed Engl. 2015 Oct 12;54(42):12308-13
pubmed: 25882895
Chem Rev. 2020 Jul 8;120(13):5878-5909
pubmed: 32239929
Phys Chem Chem Phys. 2020 Mar 18;22(11):6058-6080
pubmed: 32154539