The expansion of hydrogen states in Gaussian orbitals

被引：5

作者：

Bakken, V ^{[1
]}

Helgaker, T ^{[1
]}

机构：

[1] Univ Oslo, Dept Chem, N-0315 Oslo, Norway

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2004年 / 112卷 / 03期

关键词：

basis-set convergence; Gaussian orbitals; Gaussian expansions; even-tempered basis sets; hydrogen atom;

D O I：

10.1007/s00214-004-0573-4

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 convergence properties of Gaussian orbitals are studied by considering a very simple system, the hydrogen atom. We have variationally optimized even-tempered basis sets containing up to 60 s functions for the ground state and the first excited S state of the hydrogen atom, to an accuracy of 10(-15)E(h). In addition, we have freely optimized the exponents in basis sets containing up to 12 Gaussians. We have studied the convergence of the total energy, the kinetic energy, the extent of the atom as measured by r(2), and the Fermi-contact interaction at the nucleus in these basis sets as well as in basis sets augmented with additional diffuse or steep functions.

引用

页码：124 / 134

页数：11

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