OPTIMIZATION OF ORBITALS FOR MULTICONFIGURATIONAL REFERENCE STATES

被引:231
作者
DALGAARD, E
JORGENSEN, P
机构
关键词
D O I
10.1063/1.437049
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:3833 / 3844
页数:12
相关论文
共 66 条
[1]   CONVERGENCE BEHAVIOR OF SOME MULTICONFIGURATION METHODS [J].
BANERJEE, A ;
GREIN, F .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1976, 10 (01) :123-134
[2]  
BEEBE NHF, UNPUBLISHED
[3]  
BEVERIDGE GSG, 1970, OPTIMIZATION THEORY, P56
[4]  
BINKLEY JS, 1974, MOL PHYS, V28, P1423, DOI 10.1080/00268977400102701
[5]  
BRILLOUIN L, 1933, ACTUAL SCI IND, V71, P159
[6]  
BRILLOUIN L, 1933, ACTUAL SCI IND, V71, P160
[7]  
CIZEK J, 1967, J CHEM PHYS, V47, P3976
[8]   COMPARISON OF MINIMIZATION PROCEDURES FOR UHF WAVE FUNCTIONS [J].
CLAXTON, TA ;
SMITH, NA .
THEORETICA CHIMICA ACTA, 1971, 22 (04) :399-&
[9]   BRILLOUINS THEOREM AND HELLMANN-FEYNMAN THEOREM FOR HARTREE-FOCK WAVE FUNCTIONS [J].
COULSON, CA .
MOLECULAR PHYSICS, 1971, 20 (04) :687-&
[10]   MOLECULAR MCSCF CALCULATIONS BY DIRECT MINIMIZATION .3. EXTENSION OF SINGLE EXCITATION MCSCF METHOD TO INCLUDE SOME DOUBLE EXCITATIONS [J].
DACRE, PD ;
WATTS, CJ .
MOLECULAR PHYSICS, 1976, 32 (05) :1437-1449