NEW METHODS FOR ELECTRONIC-STRUCTURE CALCULATIONS ON LARGE MOLECULES

被引：110
作者：
FRIESNER, RA
机构：
来源：
ANNUAL REVIEW OF PHYSICAL CHEMISTRY | 1991年 / 42卷
关键词：
QUANTUM CHEMISTRY; MOLECULAR STRUCTURE; ELECTRON CORRELATION; SCHROEDINGER EQUATION; SELF-CONSISTENT FIELD EQUATIONS;
D O I：
10.1146/annurev.physchem.42.1.341
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：341 / 367
页数：27
相关论文
共 86 条
[1]   ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].
AHLRICHS, R ;
BAR, M ;
HASER, M ;
HORN, H ;
KOLMEL, C .
CHEMICAL PHYSICS LETTERS, 1989, 162 (03) :165-169
[2]  
ALMLOF J, 1987, ACS SYM SER, V353, P35
[3]   PRINCIPLES FOR A DIRECT SCF APPROACH TO LCAO-MO ABINITIO CALCULATIONS [J].
ALMLOF, J ;
FAEGRI, K ;
KORSELL, K .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (03) :385-399
[4]   RANDOM-WALK SIMULATION OF SCHRODINGER EQUATION - H+3 [J].
ANDERSON, JB .
JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (04) :1499-1503
[5]  
ANDZELM J, 1991, DENSITY FUNCTIONAL M
[6]  
[Anonymous], 1970, APPROXIMATE MOL ORBI
[7]  
[Anonymous], 1986, AB INITIO MOL ORBITA
[8]   Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].
Baerends, E. J. ;
Ellis, D. E. ;
Ros, P. .
CHEMICAL PHYSICS, 1973, 2 (01) :41-51
[9]   MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES [J].
BARTLETT, RJ .
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1981, 32 :359-401
[10]   BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON H2O, F, AND F- [J].
BAUSCHLICHER, CW ;
TAYLOR, PR .
JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (05) :2779-2783
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