Open AccessA Fock-operator complete active space self-consistent field (CAS-SCF) method combined with frozen-density embedding
Author(s) -
Nils Schieschke,
Tilmann Bodenstein,
Sebastian Höfener
Publication year - 2021
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/5.0037088
Subject(s) - complete active space , ansatz , atomic orbital , embedding , molecular orbital , configuration interaction , singlet state , quantum chemistry , fock space , electronic structure , chemistry , quantum mechanics , physics , computational chemistry , computer science , molecule , excited state , supramolecular chemistry , artificial intelligence , electron
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