INTRINSIC CONVERGENCE IN CLOSED-SHELL SCF CALCULATIONS - A GENERAL CRITERION

被引:32
作者
STANTON, RE
机构
关键词
D O I
10.1063/1.441942
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:5416 / 5422
页数:7
相关论文
共 18 条
[1]   GENERAL PROPERTIES OF HARTREE-FOCK PROBLEM DEMONSTRATED ON FRONTIER ORBITAL MODEL .2. ANALYSIS OF CUSTOMARY ITERATIVE PROCEDURE [J].
BONACICKOUTECKY, V ;
KOUTECKY, J .
THEORETICA CHIMICA ACTA, 1975, 36 (03) :163-180
[2]   AN INTERPOLATION METHOD FOR FORCING SCF CONVERGENCE [J].
CAMP, RN ;
KING, HF .
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (01) :268-274
[3]   STABILIZATION OF PLANAR TETRACOORDINATE CARBON [J].
COLLINS, JB ;
DILL, JD ;
JEMMIS, ED ;
APELOIG, Y ;
SCHLEYER, PV ;
SEEGER, R ;
POPLE, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (18) :5419-5427
[4]   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
[5]  
DUPUIS M, 336 U IND QUANT CHEM
[6]  
DUPUIS M, 338 U IND QUANT CHEM
[7]   ORTHOGONAL GRADIENT METHOD - SIMPLE METHOD TO SOLVE THE CLOSED-SHELL, OPEN-SHELL, AND MULTICONFIGURATION SCF EQUATIONS [J].
GOLEBIEWSKI, A ;
HINZE, J ;
YURTSEVER, E .
JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (03) :1101-1106
[8]  
Hartree D. R., 1957, CALCULATION ATOMIC S, P87
[10]   CONVERGENCE DIFFICULTIES IN ITERATIVE HARTREE-FOCK PROCEDURE [J].
KOUTECKY, J ;
BONACIC, V .
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (05) :2408-&