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Quasidegenerate perturbation theory with multiconfigurational self-consistent-field reference functions

✍ Scribed by Nakano, Haruyuki


Book ID
118149202
Publisher
American Institute of Physics
Year
1993
Tongue
English
Weight
902 KB
Volume
99
Category
Article
ISSN
0021-9606

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Quasi-degenerate perturbation theory wit
✍ Haruyuki Nakano; Ryuma Uchiyama; Kimihiko Hirao 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 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