EXPONENTIAL TRANSFORMATION OF MOLECULAR-ORBITALS - QUADRATICALLY CONVERGENT SCF PROCEDURE .1. GENERAL FORMULATION AND APPLICATION TO CLOSED-SHELL GROUND-STATES

被引：77
作者：
DOUADY, J
ELLINGER, Y
SUBRA, R
LEVY, B
机构：
[1] CEN,CEA,DEPT RECH FONDAMENTALE,CHIM ORGAN PHYS LAB,EQUIPE RECH 20,F-38041 GRENOBLE,FRANCE
[2] IBM CORP,RES LAB,SAN JOSE,CA 95193
[3] ECOLE NORM SUPER JEYNES FILLES,CHIM LAB,EQUIPE RECH 470,F-92120 MONTROUGE,FRANCE
来源：
JOURNAL OF CHEMICAL PHYSICS | 1980年 / 72卷 / 03期
关键词：
D O I：
10.1063/1.439369
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：1452 / 1462
页数：11
相关论文
共 43 条
[1]   CONVERGENCE BEHAVIOR OF SOME MULTICONFIGURATION METHODS [J].
BANERJEE, A ;
GREIN, F .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1976, 10 (01) :123-134
[2]   QUADRATICALLY CONVERGENT ITERATION PROCEDURE FOR SELF-CONSISTENT CALCULATIONS [J].
BROWN, TH .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (05) :2291-&
[3]   USE OF NONLINEAR ESTIMATION TECHNIQUES IN SIMPLE MOLECULAR ORBITAL CALCULATIONS [J].
BROWN, TH ;
TAYLOR, RL .
JOURNAL OF PHYSICAL CHEMISTRY, 1965, 69 (07) :2316-&
[4]  
CARBO R, 1975, CHEM PHYS LETT, V33, P45
[5]   ABINITIO HARTREE-FOCK INSTABILITIES IN CLOSED-SHELL MOLECULAR SYSTEMS [J].
CHAMBAUD, G ;
LEVY, B ;
MILLIE, P .
THEORETICA CHIMICA ACTA, 1978, 48 (02) :103-118
[6]  
CIZEK J, 1967, J CHEM PHYS, V47, P3976
[7]  
CIZEK J, 1970, J CHEM PHYS, V52, P2919
[8]   COMPARISON OF MINIMIZATION PROCEDURES FOR UHF WAVE FUNCTIONS [J].
CLAXTON, TA ;
SMITH, NA .
THEORETICA CHIMICA ACTA, 1971, 22 (04) :399-&
[9]   STUDY OF ELECTRONIC STRUCTURE OF MOLECULES .10. GROUND STATE FOR ADENINE, CYTOSINE, GUANINE AND THYAMINE [J].
CLEMENTI, E ;
ANDRE, JM ;
ANDRE, MC ;
KLINT, D ;
HAHN, D .
ACTA PHYSICA ACADEMIAE SCIENTIARUM HUNGARICAE, 1969, 27 (1-4) :493-&
[10]   OPTIMIZATION OF ORBITALS FOR MULTICONFIGURATIONAL REFERENCE STATES [J].
DALGAARD, E ;
JORGENSEN, P .
JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (08) :3833-3844
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