MC-SCF .1. MULTI-CONFIGURATION SELF-CONSISTENT-FIELD METHOD

被引：287

作者：

HINZE, J ^{[1
]}

机构：

[1] UNIV CHICAGO,DEPT CHEM,CHICAGO,IL 60637

来源：

JOURNAL OF CHEMICAL PHYSICS | 1973年 / 59卷 / 12期

关键词：

D O I：

10.1063/1.1680022

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：6424 / 6432

页数：9

共 15 条

[1] NEW TECHNIQUES FOR COMPUTATION OF MULTICONFIGURATION SELF-CONSISTENT FIELD (MCSCF) WAVEFUNCTIONS [J].

DAS, G ;

WAHL, AC .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (04) :1769-&

[2] 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-&

[3] LIH POTENTIAL CURVES AND WAVEFUNCTIONS FOR X1SIGMA+, A1SIGMA+, B1PI,3SIGMA+, AND 3PI [J].

DOCKEN, KK ;

HINZE, J .

JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (11) :4928-&

[4]

FRENKEL J, 1934, WAVE MECHANICS, V2

[5] MULTICONFIGURATION SELF-CONSISTENT-FIELD THEORY FOR LOCALIZED ORBITALS .1. ORBITAL EQUATIONS [J].

GILBERT, TL .

PHYSICAL REVIEW A-GENERAL PHYSICS, 1972, 6 (02) :580-+

[6]

HARTREE DR, 1939, PHILOS T R SOC A, V238, P229

[7]

Hildebrand F. B., 1974, INTRO NUMERICAL ANAL

[8] GENERALIZATION OF EULER ANGLES TO N-DIMENSIONAL ORTHOGONAL MATRICES [J].

HOFFMAN, DK ;

RUEDENBERG, K ;

RAFFENETTI, RC .

JOURNAL OF MATHEMATICAL PHYSICS, 1972, 13 (04) :528-+

[9]

JUCYS AP, 1969, ADV CHEM PHYS, V14, P191

[10] SECOND QUANTIZATION AS A GRADED HILBERT SPACE REPRESENTATION [J].

KOBE, DH .

AMERICAN JOURNAL OF PHYSICS, 1966, 34 (12) :1150-&

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