Accurate Gaussian basis sets for second-row atoms and ions generated with the improved generator coordinate Hartree-Fock method

被引：28

作者：

de Castro, EVR

Jorge, FE ^{[1
]}

Pinheiro, JC

机构：

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

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

来源：

CHEMICAL PHYSICS | 1999年 / 243卷 / 1-2期

关键词：

D O I：

10.1016/S0301-0104(99)00034-8

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：

The improved generator coordinate Hartree-Fock (IGCHF) method is used to generate accurate Gaussian basis sets for the second-row neutral atoms, singly charged cations from Na+ through Ar+, and stable singly charged anions from Na- through Cl-. For all second-row atoms and ions studied, the ground-state energies obtained with the triply-optimized Gaussian basis sets (generated with the IGCHF method) are always better than those obtained with the original generator coordinate Hartree-Fock method, and do not differ from the corresponding numerical Hartree-Fock results by more than 0.8 millihartree. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：1 / 7

页数：7

共 14 条

[1] Accurate universal gaussian basis set for all atoms of the periodic table [J].