FORCE IN SCF THEORIES - MC SCF AND OPEN-SHELL RHF THEORIES

被引：37

作者：

NAKATSUJI, H

HAYAKAWA, T

HADA, M

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1981年 / 80卷 / 01期

关键词：

D O I：

10.1016/0009-2614(81)80065-6

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：

引用

页码：94 / 100

页数：7

共 26 条

[1]

BOBROWICZ FW, 1977, MODERN THEORETICAL C, V3, pCH4

[2]

CARBO R, 1978, GENERAL SCF THEORY

[3] MULTICONFIGURATION SELF-CONSISTENT FIELD (MCSCF) THEORY FOR EXCITED-STATES [J].

DAS, G .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (11) :5104-5110

[4] EXTENDED HARTREE-FOCK WAVENFUNCTIONS - OPTIMIZED VALENCE CONFIGURATIONS FOR H2 AND LI2 OPTIMIZED DOUBLE CONFIGURATIONS FOR F2 [J].

DAS, G ;

WAHL, AC .

JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (01) :87-&

[5]

DAVIDSON ER, 1976, INT J QUANTUM CHEM S, V10, P21

[6] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+

[7]

DUNNING TH, 1977, MODERN THEORETICAL C, V4, pCH1

[8] Forces in molecules [J].

Feynman, RP .

PHYSICAL REVIEW, 1939, 56 (04) :340-343

[9] GRADIENT TECHNIQUES FOR OPEN-SHELL RESTRICTED HARTREE-FOCK AND MULTICONFIGURATION SELF-CONSISTENT-FIELD METHODS [J].

GODDARD, JD ;

HANDY, NC ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (04) :1525-1530

[10]

GREIN F, 1975, INT J QUANTUM CHEM S, V9, P147

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