COMPUTATION SCHEME FOR OPTIMIZING MULTICONFIGURATIONAL WAVE-FUNCTIONS

被引：13

作者：

KUPRIEVICH, VA ^{[1
]}

KLYMENKO, VE ^{[1
]}

机构：

[1] ACAD SCI UKSSR,THEORET PHYS INST,KIEV 252130,UKSSR

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1976年 / 10卷 / 06期

关键词：

D O I：

10.1002/qua.560100603

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：941 / 949

页数：9

共 17 条

[1] 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-&

[2]

FOCK WA, 1950, DOKL AKAD NAUK USSR, V73, P735

[3] MC SCF THEORY OF CLOSED-SHELL SYSTEMS .2. 2-BY-2 ROTATION METHOD AND ITS APPLICATIONS [J].

GOLEBIEW.A ;

NOWAKBRO.E .

MOLECULAR PHYSICS, 1974, 28 (05) :1283-1288

[4] MC-SCF .1. MULTI-CONFIGURATION SELF-CONSISTENT-FIELD METHOD [J].

HINZE, J .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (12) :6424-6432

[5]

HINZE J, 1967, PROG THEOR PHYS, V40, P37

[6] THE MOLECULAR ORBITAL THEORY OF CHEMICAL VALENCY .16. A THEORY OF PAIRED-ELECTRONS IN POLYATOMIC MOLECULES [J].

HURLEY, AC ;

LENNARDJONES, J ;

POPLE, JA .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1953, 220 (1143) :446-455

[7] IMPROVED CONVERGENCE OF SELF-CONSISTENCE PROCEDURES IN MC SCF THEORY [J].

KUPRIEVICH, VA ;

SHRAMKO, OV .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (06) :1009-1020

[8] MC SCF THEORY - METHOD OF ONE-ELECTRON HAMILTONIAN [J].

KUPRIEVICH, VA ;

SHRAMKO, OV .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1972, 6 (02) :327-+

[9] DIRECT DETERMINATION OF NATURAL ORBITALS + NATURAL EXPANSION COEFFICIENTS OF MANY-ELECTRON WAVEFUNCTIONS .1. NATURAL ORBITALS IN GEMINAL PRODUCT APPROXIMATION [J].

KUTZELNIGG, W .

JOURNAL OF CHEMICAL PHYSICS, 1964, 40 (12) :3640-&

[10]

Levy, 1970, INT J QUANTUM CHEM, V4, P297

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