Some considerations about Dirac-Fock calculations

被引：0

作者：

Neto, AC ^{[1
]}

Librelon, PR ^{[1
]}

Muniz, EP ^{[1
]}

Jorge, FE ^{[1
]}

Colistete, R ^{[1
]}

机构：

[1] Univ Fed Espirito Santo, Dept Fis, BR-29060900 Vitoria, Espirito Santo, Brazil

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 539卷

关键词：

Gaussian basis sets; atomic systems; Dirac-Fock-Coulomb energies;

D O I：

暂无

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：

In this work, Gaussian basis sets are generated for closed-shell atoms from He (Z = 2) through No (Z = 102) to be used in Dirac-Fock atomic and molecular calculations. Dirac-Fock-Coulomb total energy values obtained with these wave functions are compared with those calculated using a universal Gaussian basis set and relativistic Gaussian basis sets. A discussion between these three approaches is presented. Besides this, we have found that for several atoms from He through Hg (Z = 80) the Dirac-Fock-Coulomb energies obtained with our wave functions are lower than the corresponding ones obtained with numerical-finite-difference calculations. A new procedure to generate Gaussian basis sets useful in relativistic calculations is suggested. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：11 / 15

页数：5

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