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.

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页码：372 / 378

页数：7

相关论文

共 24 条

[1] A TEST OF MULTICONFIGURATIONAL COUPLED-CLUSTER THEORY ON BE(S1)+H-2(X1-SIGMA-G+)-]BEH2(1A1) [J].

BANERJEE, A ;

SIMONS, J .

CHEMICAL PHYSICS, 1983, 81 (03) :297-302

[2] MULTICONFIGURATION COUPLED-CLUSTER CALCULATIONS FOR EXCITED ELECTRONIC STATES - APPLICATIONS TO MODEL SYSTEMS [J].

BANERJEE, A ;

SIMONS, J .

CHEMICAL PHYSICS, 1984, 87 (02) :215-221

[3] NEW PARTITIONING PERTURBATION THEORY .1. GENERAL FORMALISM [J].

CERTAIN, PR ;

HIRSCHFE.JO .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (12) :5977-&

[4] CORRECTION [J].

CERTAIN, PR ;

HIRSCHFE.JO ;

DION, DR .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2992-&

[5] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[6]

DUPUIS HM, HONDO VERSION 7 0 QC

[7] The stark effect from the point of view of Schroedinger's quantum theory [J].

Epstein, PS .

PHYSICAL REVIEW, 1926, 28 (04) :0695-0710

[8] MULTIREFERENCE MOLLER-PLESSET PERTURBATION-THEORY FOR HIGH-SPIN OPEN-SHELL SYSTEMS [J].

HIRAO, K .

CHEMICAL PHYSICS LETTERS, 1992, 196 (05) :397-403

[9] STATE-SPECIFIC MULTIREFERENCE MOLLER-PLESSET PERTURBATION TREATMENT FOR SINGLET AND TRIPLET EXCITED-STATES, IONIZED STATES AND ELECTRON ATTACHED STATES OF H2O [J].

HIRAO, K .

CHEMICAL PHYSICS LETTERS, 1993, 201 (1-4) :59-66

[10] MULTIREFERENCE MOLLER-PLESSET METHOD [J].

HIRAO, K .

CHEMICAL PHYSICS LETTERS, 1992, 190 (3-4) :374-380