SEARCH FOR STATIONARY-POINTS ON SURFACE

被引:730
作者
BANERJEE, A
ADAMS, N
SIMONS, J
SHEPARD, R
机构
[1] UNIV UTAH,DEPT CHEM,SALT LAKE CITY,UT 84112
[2] ARGONNE NATL LAB,THEORET CHEM GRP,ARGONNE,IL 60439
关键词
D O I
10.1021/j100247a015
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:52 / 57
页数:6
相关论文
共 13 条
[1]  
ADAMS NPG, UNPUB
[2]   CONVERGENCE BEHAVIOR OF SOME MULTICONFIGURATION METHODS [J].
BANERJEE, A ;
GREIN, F .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1976, 10 (01) :123-134
[3]   MC SCF MOLECULAR GRADIENTS AND HESSIANS - COMPUTATIONAL ASPECTS [J].
BANERJEE, A ;
JENSEN, JO ;
SIMONS, J ;
SHEPARD, R .
CHEMICAL PHYSICS, 1984, 87 (02) :203-214
[4]   LOCATING TRANSITION-STATES [J].
BELL, S ;
CRIGHTON, JS .
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (06) :2464-2475
[5]   ON FINDING TRANSITION-STATES [J].
CERJAN, CJ ;
MILLER, WH .
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (06) :2800-2806
[6]  
DAVIES M, 1972, NUMERICAL METHODS NO, P191
[7]  
Fletcher R., 2013, PRACTICAL METHODS OP
[8]   ABINITIO ANALYTICAL MOLECULAR GRADIENTS AND HESSIANS [J].
JORGENSEN, P ;
SIMONS, J .
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (01) :334-357
[9]  
LOOTSMA FA, 1972, NUMERICAL METHODS NO
[10]  
LOWDIN PO, 1966, 1965 P ADV SEM PERT