Gaussian basis sets for the atoms from K through Xe

被引：5

作者：

Centoducatte, R

de Castro, EVR

Jorge, FE ^{[1
]}

机构：

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

[2] Univ Fed Espirito Santo, Dept Quim, BR-29060900 Vitoria, ES, Brazil

来源：

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 2001年 / 79卷 / 02期

关键词：

improved generator coordinate Hartree-Fock method; Gaussian basis sets; total energies;

D O I：

10.1139/cjc-79-2-121

中图分类号：

O6 [化学];

学科分类号：

0703 ;

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

页数：3

共 26 条

[1] THE CHOICE OF GAUSSIAN-BASIS SETS FOR MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS [J].