A METHOD OF GENERATING AN EFFECTIVE ORBITAL SET FOR CONFIGURATION-INTERACTION CALCULATIONS

被引：2
|
作者：
HUZINAGA, S
MIYOSHI, E
SEKIYA, M
机构：
[1] KYUSHU UNIV,COLL GEN EDUC,DEPT PHYS,FUKUOKA 810,JAPAN
[2] HOKKAIDO UNIV,DEPT CHEM,SAPPORO,HOKKAIDO,JAPAN
来源：
JOURNAL OF CHEMICAL PHYSICS | 1994年 / 100卷 / 02期
关键词：
D O I：
10.1063/1.466621
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：
It is proposed that early stages of multiconfiguration self-consistent field,(MCSCF) type calculations can be exploited to generate good orbital sets for use in the general configuration interaction (CI) calculation.
引用
收藏
页码：1435 / 1439
页数：5
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