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
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
收藏
页码:4548 / 4563
页数:16
相关论文
共 41 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]   UNRESTRICTED HARTREE-FOCK CALCULATIONS .I. IMPROVED METHOD OF COMPUTING SPIN PROPERTIES [J].
AMOS, T ;
SNYDER, LC .
JOURNAL OF CHEMICAL PHYSICS, 1964, 41 (06) :1773-&
[3]   STABILITY CONDITIONS FOR SOLUTIONS OF HARTREE-FOCK EQUATIONS FOR ATOMIC AND MOLECULAR SYSTEMS .5. NONANALYTIC BEHAVIOR OF BROKEN-SYMMETRY SOLUTIONS AT BRANCHING POINT [J].
CIZEK, J ;
PALDUS, J .
PHYSICAL REVIEW A, 1971, 3 (02) :525-&
[4]  
CIZEK J, 1970, J CHEM PHYS, V53, P821, DOI 10.1063/1.1674065
[5]  
CIZEK J, 1967, J CHEM PHYS, V47, P3976
[6]   SPIN DENSITY WAVE AND CHARGE TRANSFER WAVE IN LONG CONJUGATED MOLECULES [J].
FUKUTOME, H .
PROGRESS OF THEORETICAL PHYSICS, 1968, 40 (06) :1227-&
[7]   SPIN DENSITY WAVE AND CHARGE TRANSFER WAVE IN LONG CONJUGATED MOLECULES [J].
FUKUTOME, H .
PROGRESS OF THEORETICAL PHYSICS, 1968, 40 (05) :998-&
[8]   IMPROVED QUANTUM THEORY OF MANY-ELECTRON SYSTEMS .3. GF METHOD [J].
GODDARD, WA .
JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (01) :450-&
[9]   METHOD OF COMPLEX MOLECULAR-ORBITALS [J].
HENDEKOVIC, J .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (05) :799-815
[10]   COMPLEX MOLECULAR-ORBITAL METHOD - OPEN-SHELL THEORY [J].
HENDEKOVIC, J .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1976, 10 (06) :1025-1035