UPDATE METHODS IN MULTICONFIGURATIONAL SELF-CONSISTENT FIELD CALCULATIONS

被引:17
作者
OLSEN, J
JORGENSEN, P
机构
关键词
D O I
10.1063/1.443856
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 ;
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页码:6109 / 6130
页数:22
相关论文
共 22 条
[1]  
Broyden C.G., 1970, IMA J APPL MATH, V6, P222, DOI [10.1093/imamat/6.3.222, DOI 10.1093/IMAMAT/6.3.222]
[2]  
Broyden C. G., 1970, J I MATH ITS APPL, V6, P76, DOI DOI 10.1093/IMAMAT/6.1.76
[3]  
BROYDEN CG, 1965, MATH COMPUT, V19, P577, DOI DOI 10.1090/S0025-5718-1965-0198670-6
[4]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .17. GEOMETRIES AND BINDING-ENERGIES OF 2ND-ROW MOLECULES - COMPARISON OF 3 BASIS SETS [J].
COLLINS, JB ;
SCHLEYER, PV ;
BINKLEY, JS ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (12) :5142-5151
[5]   OPTIMIZATION OF ORBITALS FOR MULTICONFIGURATIONAL REFERENCE STATES [J].
DALGAARD, E ;
JORGENSEN, P .
JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (08) :3833-3844
[6]   QUADRATICALLY CONVERGENT REFERENCE STATE OPTIMIZATION PROCEDURE [J].
DALGAARD, E .
CHEMICAL PHYSICS LETTERS, 1979, 65 (03) :559-563
[7]  
DAVIDON WC, 1959, AEC ANL5990 RES DEV
[8]   A RAPIDLY CONVERGENT DESCENT METHOD FOR MINIMIZATION [J].
FLETCHER, R ;
POWELL, MJD .
COMPUTER JOURNAL, 1963, 6 (02) :163-&
[9]  
Fletcher R., 1980, PRACTICAL METHODS OP, V1
[10]  
GOLDFARB D, 1970, MATH COMPUT, V24, P27