EFFICIENT METHODS FOR SOLVING THE OPEN-SHELL SCF PROBLEM AND FOR OBTAINING AN INITIAL GUESS - THE ONE-HAMILTONIAN AND THE PARTIAL SCF METHODS

被引:166
作者
KOSUGI, N
KURODA, H
机构
关键词
D O I
10.1016/0009-2614(80)85259-6
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:490 / 493
页数:4
相关论文
共 29 条
[1]  
ALMLOF J, 1978, COMPUT CHEM, V2, P89, DOI 10.1016/0097-8485(78)87007-7
[2]   CONVERGENCE BEHAVIOR OF SOME MULTICONFIGURATION METHODS [J].
BANERJEE, A ;
GREIN, F .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1976, 10 (01) :123-134
[3]   MOLECULAR-ORBITALS FOR EXCITED-STATES OF ATOMS AND MOLECULES [J].
COLLE, R ;
MONTAGNANI, R ;
RIANI, P ;
SALVETTI, O .
THEORETICA CHIMICA ACTA, 1978, 48 (03) :257-261
[4]   OPTIMIZATION OF ORBITALS FOR MULTICONFIGURATIONAL REFERENCE STATES [J].
DALGAARD, E ;
JORGENSEN, P .
JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (08) :3833-3844
[5]   QUADRATICALLY CONVERGENT REFERENCE STATE OPTIMIZATION PROCEDURE [J].
DALGAARD, E .
CHEMICAL PHYSICS LETTERS, 1979, 65 (03) :559-563
[6]  
DAVIDSON ER, 1976, INT J QUANTUM CHEM S, V10, P21
[7]   EXPONENTIAL TRANSFORMATION OF MOLECULAR-ORBITALS - QUADRATICALLY CONVERGENT SCF PROCEDURE .1. GENERAL FORMULATION AND APPLICATION TO CLOSED-SHELL GROUND-STATES [J].
DOUADY, J ;
ELLINGER, Y ;
SUBRA, R ;
LEVY, B .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (03) :1452-1462
[9]   On Convergence in Many-Shell SCF Theory [J].
Firsht, D. ;
Pickup, B. T. .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1977, 12 (04) :765-776
[10]   METHODS FOR CONVERGING OPEN-SHELL HARTREE-FOCK WAVE-FUNCTIONS [J].
GUEST, MF ;
SAUNDERS, VR .
MOLECULAR PHYSICS, 1974, 28 (03) :819-828