✦ LIBER ✦

MCSCF reference quasidegenerate perturbation theory with Epstein—Nesbet partitioning

✍ Scribed by Haruyuki Nakano

Book ID: 103035192
Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 586 KB
Volume: 207
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)89016-b

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✦ Synopsis

A quasidegenerate perturbation theory (QDPT) with Epstein-Nesbet partitioning based on MCSCF reference functions is presented. The formulas for CSF-based matrix operations are derived. They are applied to the systems Be-H2 and CO, and compared with other methods. The potential energy curves agree well with those of the full-C1 or MR-CI methods.

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