A NEW DETERMINANT-BASED FULL CONFIGURATION-INTERACTION METHOD

被引:547
作者
KNOWLES, PJ
HANDY, NC
机构
关键词
D O I
10.1016/0009-2614(84)85513-X
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:315 / 321
页数:7
相关论文
共 12 条
[11]   THE COMPLETE ACTIVE SPACE SCF (CASSCF) METHOD IN A NEWTON-RAPHSON FORMULATION WITH APPLICATION TO THE HNO MOLECULE [J].
SIEGBAHN, PEM ;
ALMLOF, J ;
HEIBERG, A ;
ROOS, BO .
JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (04) :2384-2396
[12]   A NEW DIRECT CI METHOD FOR LARGE CI EXPANSIONS IN A SMALL ORBITAL SPACE [J].
SIEGBAHN, PEM .
CHEMICAL PHYSICS LETTERS, 1984, 109 (05) :417-423