Gaussian basis sets for the atoms from K through Xe

被引：0

作者：

Centoducatte, R. ^{[1
]}

De Castro, E.V.R. ^{[1
]}

Jorge, F.E. ^{[1
]}

机构：

[1] Departamento de Física, Univ. Federal do Espirito Santo, 29060-900 Vitória, ES, Brazil

来源：

Canadian Journal of Chemistry | 2001年 / 79卷 / 02期

关键词：

Ground state - Numerical methods - Xenon;

D O I：

10.1139/v01-009

中图分类号：

学科分类号：

摘要：

An improved generator coordinate Hartree-Fock (IGCHF) method is used to generate Gaussian basis sets for the atoms from K (Z = 19) through Xe (Z = 54). The Griffin-Hill-Wheeler-HF equations are integrated using the integral discretization technique. The ground state HF total energies obtained by us are compared with those calculated with the original GCHF method and with other approaches reported in the literature. The largest difference between our energy values and the corresponding ones computed with a numerical HF method is equal to 6.003 mhartree for Kr (Z = 36).

引用

页码：121 / 123

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