INDIVIDUALIZED CONFIGURATION SELECTION IN CI CALCULATIONS WITH SUBSEQUENT ENERGY EXTRAPOLATION

被引：1519

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
BENDER, CF
DAVIDSON, ER
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1966, 70 (08) : 2675 - &
[2] STUDIES IN CONFIGURATION INTERACTION - FIRST-ROW DIATOMIC HYDRIDES
BENDER, CF
DAVIDSON, ER
[J]. PHYSICAL REVIEW, 1969, 183 (01): : 23 - &
[3] THEORETICAL STUDY OF LIH MOLECULE
BENDER, CF
DAVIDSON, ER
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (09) : 4222 - &
[4] BRUNA PJ, IN PRESS
[5] ELECTRONIC WAVEFUNCTIONS FOR ATOMS .3. PARTITION OF DEGENERATE SPACES AND GROUND STATE OF C
BUNGE, A
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (01) : 20 - &
[6] ELECTRONIC WAVE FUNCTIONS FOR ATOMS .I. GROUND STATE OF BE
BUNGE, CF
[J]. 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
HACKMEYER, M
WHITTEN, JL
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (09) : 3739 - +
[9] CALCULATION OF NATURAL ORBITALS BY PERTURBATION-THEORY
HAY, PJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (05) : 2468 - 2476
[10] LANGHOFF SR, IN PRESS