SELF-CONSISTENT-FIELD WAVEFUNCTIONS USING A SYMMETRY-RESTRICTED ANNIHILATION OF SINGLE-EXCITATIONS PROCEDURE

被引：13

作者：

YARKONY, DR

SCHAEFER, HF

BENDER, CF

机构：

[1] UNIV CALIF,DEPT CHEM,BERKELEY,CA 94720

[2] UNIV CALIF,LAWRENCE LIVERMORE LAB,LIVERMORE,CA 94550

[3] UNIV CALIF,LAWRENCE BERKELEY,BERKELEY,CA 94720

来源：

JOURNAL OF CHEMICAL PHYSICS | 1976年 / 64卷 / 03期

关键词：

D O I：

10.1063/1.432292

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：981 / 986

页数：6

共 15 条

[1]

BRILLOUIN L, 1933, ACTUAL SCIENT IND, V71

[2] 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-+

[3] The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions [J].

Hunt, W. J. ;

Dunwng, T. H., Jr. ;

Goddard, W. A., III .

CHEMICAL PHYSICS LETTERS, 1969, 3 (08) :606-610

[4] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&

[5]

Levy B., 1968, INT J QUANTUM CHEM, V2, P307, DOI 10.1002/qua.560020210

[6] BRILLOUINS THEOREM IN ROOTHAANS OPEN-SHELL SCF METHOD [J].

MANNE, R .

MOLECULAR PHYSICS, 1972, 24 (05) :935-+

[7]

MERZBACHER E, 1970, QUANTUM MECHANICS, P536

[8]

REED M, 1972, FUNCTIONAL ANALYSIS, P188

[9] NEW DEVELOPMENTS IN MOLECULAR ORBITAL THEORY [J].

ROOTHAAN, CCJ .

REVIEWS OF MODERN PHYSICS, 1951, 23 (02) :69-89

[10] SELF-CONSISTENT FIELD THEORY FOR OPEN SHELLS OF ELECTRONIC SYSTEMS [J].

ROOTHAAN, CCJ .

REVIEWS OF MODERN PHYSICS, 1960, 32 (02) :179-185

← 1 2 →