A method for the determination of the Hartree-Fock limit: Application to closed-shell atoms

被引：5
|
作者：
Morgon, NH [1 ]
Custodio, R [1 ]
Mohallem, JR [1 ]
机构：
[1] UNIV FED MINAS GERAIS, INST CIENCIAS EXATAS, DEPT FIS, UFMG, BR-30161970 BELO HORIZONTE, MG, BRAZIL
来源：
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE | 1997年 / 394卷 / 2-3期
关键词：
Hartree-Fock SCF limit; generator coordinate method; closed-shell atoms;
D O I：
10.1016/S0166-1280(96)04823-3
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：
A procedure based on the discretized version of the generator coordinate Hartree-Fock method is introduced to reach the Hartree-Fock SCF limit. The method represents a simple and efficient operation to reach a high level of accuracy of electronic energy. Problems of linear dependence and local minima of energy are controlled. Results for some closed-shell atoms are presented. (C) 1997 Elsevier Science B.V.
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页码：95 / 100
页数：6
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