HALF-PROJECTED HARTREE-FOCK METHOD .1. EIGENVALUE FORMULATION AND SIMPLE APPLICATIONS

被引：47

作者：

COX, PA ^{[1
]}

WOOD, MH ^{[1
]}

机构：

[1] UNIV LOUIS PASTEUR, INST CHIM, STRASBOURG, FRANCE

来源：

THEORETICA CHIMICA ACTA | 1976年 / 41卷 / 04期

关键词：

D O I：

10.1007/BF01177995

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：269 / 278

页数：10

共 35 条

[1] SINGLE DETERMINANT WAVE FUNCTIONS [J].

AMOS, AT ;

HALL, GG .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1961, 263 (1312) :483-+

[2] STUDIES IN CONFIGURATION INTERACTION - FIRST-ROW DIATOMIC HYDRIDES [J].

BENDER, CF ;

DAVIDSON, ER .

PHYSICAL REVIEW, 1969, 183 (01) :23-&

[3] A new type of wavefunction for BH [J].

Blint, R. J. ;

Goddard, W. A., III ;

Ladner, R. C. .

CHEMICAL PHYSICS LETTERS, 1970, 5 (05) :302-306

[4] A new double minimum problem: The B-1 Sigma(+) state of BH [J].

Browne, J. C. ;

Greenawalt, E. M. .

CHEMICAL PHYSICS LETTERS, 1970, 7 (03) :363-367

[5] UNRESTRICTED PROJECTED HARTREE-FOCK SOLUTIONS FOR 2-ELECTRON SYSTEMS [J].

BUNGE, CF .

PHYSICAL REVIEW, 1967, 154 (01) :70-&

[6] EXTENDED HARTREE-FOCK METHOD USING CORRESPONDING ORBITALS - APPLICATION TO LITHIUM HYDRIDE [J].

BURDEN, FR .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1972, 6 (04) :647-&

[7] ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES .6A. HARTREE-FOCK WAVEFUNCTIONS AND ENERGY QUANTITIES FOR GROUND STATES OF FIRST-ROW HYDRIDES AH [J].

CADE, PE ;

HUO, WM .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (02) :614-&

[8]

Condon E. U., 1935, The Theory of Atomic Spectra

[9] MC-SCF AND CI CALCULATIONS FOR AMMONIA MOLECULE [J].

DEJARDIN, P ;

KOCHANSK.E ;

VEILLARD, A ;

ROOS, B ;

SIEGBAHN, P .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (10) :5546-5553

[10] 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-+

← 1 2 3 4 →