Quasi-degenerate perturbation theory wit
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Haruyuki Nakano; Ryuma Uchiyama; Kimihiko Hirao
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Article
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2002
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John Wiley and Sons
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English
⚖ 158 KB
## 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