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Koopmans’ multiconfigurational self-consistent field (MCSCF) Fukui functions and MCSCF perturbation theory

✍ Scribed by Gusarov, Sergey; Dmitriev, Yuri Yu.; Stoyanov, Stanislav R.; Kovalenko, Andriy

Book ID: 120934737
Publisher: NRC Research Press
Year: 2013
Tongue: French
Weight: 264 KB
Volume: 91
Category: Article
ISSN: 0008-4042
DOI: 10.1139/cjc-2012-0526

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## Abstract The quasi‐degenerate perturbation theory (QDPT) with complete active space (CAS) self‐consistent field (SCF) reference functions is extended to the general multiconfiguration (MC) SCF references functions case. A computational scheme that utilizes both diagrammatic and sum‐over‐states a