CLUSTER EXPANSION OF WAVEFUNCTION - OPEN-SHELL ORBITAL THEORY INCLUDING ELECTRON CORRELATION

被引：35

作者：

HIRAO, K ^{[1
]}

NAKATSUJI, H ^{[1
]}

机构：

[1] KYOTO UNIV,FAC ENGN,DEPT HYDROCARBON CHEM,KYOTO 606,JAPAN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1978年 / 69卷 / 10期

关键词：

D O I：

10.1063/1.436452

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：4548 / 4563

页数：16

共 50 条

[41] DENSITY MATRIX IN OPEN-SHELL THEORY
MESTECHKIN, MM
WHYMAN, GE
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (05) : 761 - 773
[42] Open-Shell Formulation of the Fragment Molecular Orbital Method
Pruitt, Spencer R.
Fedorov, Dmitri G.
Kitaura, Kazuo
Gordon, Mark S.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2010, 6 (01) : 1 - 5
[43] REINVESTIGATION OF BRILLOUIN THEOREM IN OPEN-SHELL SCF THEORY BY MEANS OF CONSTRAINED ORBITAL VARIATION
MORIKAWA, T
IHAYA, YJ
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (11): : 5389 - 5392
[44] TOTAL AND ORBITAL SCF ENERGIES IN OPEN-SHELL SYSTEMS
STRADELLA, OG
VILLAR, HO
CASTRO, EA
ACTA CHIMICA SINICA, 1987, 45 (01) : 62 - 64
[45] SEMIEMPIRICAL MOLECULAR-ORBITAL THEORY OF MOLECULAR SPECTRA .2. APPROXIMATE OPEN-SHELL THEORY
KROTO, HW
SANTRY, DP
JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (08): : 2736 - &
[46] ATOMIC AND MOLECULAR APPLICATIONS OF OPEN-SHELL CLUSTER-EXPANSION TECHNIQUES WITH INCOMPLETE MODEL SPACES
KOCH, S
MUKHERJEE, D
CHEMICAL PHYSICS LETTERS, 1988, 145 (04) : 321 - 328
[47] OPEN-SHELL COUPLED-CLUSTER METHOD - ELECTRON-AFFINITIES OF LI AND NA
KALDOR, U
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1987, 8 (04) : 448 - 453
[48] THE LINKED-CLUSTER THEOREM IN THE OPEN-SHELL COUPLED-CLUSTER THEORY FOR INCOMPLETE MODEL SPACES
MUKHERJEE, D
CHEMICAL PHYSICS LETTERS, 1986, 125 (03) : 207 - 212
[49] Topology of the Electron Density in Open-Shell Systems
Lobayan, Rosana M.
Alcoba, Diego R.
Bochicchio, Roberto C.
Torre, Alicia
Lain, Luis
JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (02): : 1200 - 1206
[50] OPEN-SHELL COUPLED-CLUSTER THEORY APPLIED TO ATOMIC AND MOLECULAR-SYSTEMS
HAQUE, A
KALDOR, U
CHEMICAL PHYSICS LETTERS, 1985, 117 (04) : 347 - 351

← 1 2 3 4 5 →