MCSCF REFERENCE QUASI-DEGENERATE PERTURBATION-THEORY WITH EPSTEIN-NESBET PARTITIONING

被引：271

作者：

NAKANO, H

机构：

[1] Department of Chemistry, Faculty of Science, Kyoto University, Kyoto

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 207卷 / 4-6期

关键词：

D O I：

10.1016/0009-2614(93)89016-B

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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-CI or MR-CI methods.

引用

页码：372 / 378

页数：7

共 24 条

[21]

NAKANO H, UNPUB

[22] CONFIGURATION INTERACTION IN ORBITAL THEORIES [J].