INDIVIDUALIZED CONFIGURATION SELECTION IN CI CALCULATIONS WITH SUBSEQUENT ENERGY EXTRAPOLATION

被引:1533
作者
BUENKER, RJ [1 ]
PEYERIMH.SD [1 ]
机构
[1] UNIV BONN,LEHRSTUHL THEORET CHEM,WEGELER STR 12,D-5300 BONN,WEST GERMANY
来源
THEORETICA CHIMICA ACTA | 1974年 / 35卷 / 01期
关键词
D O I
10.1007/BF02394557
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:33 / 58
页数:26
相关论文
共 19 条
[1]   NATURAL ORBITAL BASED ENERGY CALCULATION FOR HELIUM HYDRIDE AND LITHIUM HYDRIDE [J].
BENDER, CF ;
DAVIDSON, ER .
JOURNAL OF PHYSICAL CHEMISTRY, 1966, 70 (08) :2675-&
[2]   STUDIES IN CONFIGURATION INTERACTION - FIRST-ROW DIATOMIC HYDRIDES [J].
BENDER, CF ;
DAVIDSON, ER .
PHYSICAL REVIEW, 1969, 183 (01) :23-&
[3]   THEORETICAL STUDY OF LIH MOLECULE [J].
BENDER, CF ;
DAVIDSON, ER .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (09) :4222-&
[4]  
BRUNA PJ, IN PRESS
[6]   ELECTRONIC WAVE FUNCTIONS FOR ATOMS .I. GROUND STATE OF BE [J].
BUNGE, CF .
PHYSICAL REVIEW, 1968, 168 (01) :92-&
[7]  
Gershgorn Z., 1968, INT J QUANTUM CHEM, V2, P751
[8]   CONFIGURATION INTERACTION STUDIES OF GROUND AND EXCITED STATES OF POLYATOMIC MOLECULES .2. ELECTRONIC STATES AND SPECTRUM OF PYRAZINE [J].
HACKMEYER, M ;
WHITTEN, JL .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (09) :3739-+
[9]   CALCULATION OF NATURAL ORBITALS BY PERTURBATION-THEORY [J].
HAY, PJ .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (05) :2468-2476
[10]  
LANGHOFF SR, IN PRESS