AB-INITIO NONRELATIVISTIC AND RELATIVISTIC HARTREE-FOCK CALCULATIONS FOR BOTH CLOSED-SHELL AND OPEN-SHELL MOLECULES USING GTO BASIS

被引：1
|
作者：
DATTA, SN
机构：
[1] Department of Chemistry, Indian Institute of Technology, Powai, Bombay
来源：
PRAMANA-JOURNAL OF PHYSICS | 1993年 / 41卷 / 04期
关键词：
HARTREE-FOCK; DIRAC-HARTREE-FOCK; AB-INITIO; PROGRAM DEVELOPMENT;
D O I：
10.1007/BF02847400
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
Computer programs for ab-initio Hartree-Fock and Dirac-Fock calculations on closed- and open-shell atoms and molecules have been indigenously developed. Sample results of high quality are given for Li, Be, LiH and Be-2. As a byproduct of the elusive bound-state structure of Be-2 is clearly indicated.
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页码：363 / 370
页数：8
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