ALGORITHM FOR CONSTRUCTION OF FULLY SYMMETRY ADAPTED FOCK MATRICES FOR MOLECULAR HARTREE-FOCK CALCULATIONS

被引：5

作者：

BAGUS, PS ^{[1
]}

WAHLGREN, UI ^{[1
]}

机构：

[1] IBM CORP,RES LAB,SAN JOSE,CA 95193

来源：

COMPUTERS & CHEMISTRY | 1977年 / 1卷 / 02期

关键词：

D O I：

10.1016/0097-8485(77)80007-7

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

收藏

页码：95 / 101

页数：7

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共 20 条

[11] GROUP ALGEBRA CONVOLUTION ALGEBRA AND APPLICATIONS TO QUANTUM MECHANICS
LOWDIN, PO
[J]. REVIEWS OF MODERN PHYSICS, 1967, 39 (02) : 259 - &
[12] MCLEAN AD, 1970, AUG P C POT EN SURF
[13] CONFIGURATION INTERACTION IN ORBITAL THEORIES
NESBET, RK
[J]. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1955, 230 (1182): : 312 - 321
[14] THEORETICAL-ANALYSIS OF AUGER-SPECTRA OF CH4
ORTENBURGER, IB
BAGUS, PS
[J]. PHYSICAL REVIEW A, 1975, 11 (05): : 1501 - 1503
[15] Roothaan C., 1963, METHODS COMPUTATIONA, V2, P47
[16] NEW DEVELOPMENTS IN MOLECULAR ORBITAL THEORY
ROOTHAAN, CCJ
[J]. REVIEWS OF MODERN PHYSICS, 1951, 23 (02) : 69 - 89
[17] SELF-CONSISTENT FIELD THEORY FOR OPEN SHELLS OF ELECTRONIC SYSTEMS
ROOTHAAN, CCJ
[J]. REVIEWS OF MODERN PHYSICS, 1960, 32 (02) : 179 - 185
[18] SCHAEFER HF, 1972, ELECTRONIC STRUCTURE, pCH1
[19] VANDUIJNEVELDT FB, 1971, RJ945 IBM RES REP
[20] BAND STRENGTHS FOR ELECTRIC DIPOLE TRANSITIONS FROM AB-INITIO COMPUTATION - LIO(X2PI-X2PI), (A2-SIGMA+-A2-SIGMA+), (X2PI-A2-SIGMA+), ALO(X2-SIGMA+-X2-SIGMA+),(A2PI-A2PI),(X2SIGMA+-A2PI), (B2-SIGMA+-B2SIGMA+), (X2-SIGMA+-B2-SIGMA+)
YOSHIMIN.M
MCLEAN, AD
LIU, B
[J]. JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (10) : 4412 - 4429