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.

引用

页码：363 / 370

页数：8

共 46 条

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