Relativistic Gaussian basis sets for the elements K-Uuo

被引：208

作者：

Faegri, K ^{[1
]}

机构：

[1] Univ Oslo, Dept Chem, N-0315 Oslo 3, Norway

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2001年 / 105卷 / 03期

关键词：

Gaussian basis sets; relativistic basis sets; Dirac-Hartree-Fock; basis set optimization;

D O I：

10.1007/s002140000209

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：

A series of energy-minimized relativistic Gaussian basis sets for the elements with atomic numbers 19-118 is presented. The basis sets have been derived at the self-consistent field level as weighted average energies of the respective electronic configurations. A spherical Gaussian charge distribution has been used to model the nucleus. The basis sets are constructed as interleaving dual family sets with shared exponents within each family. The quality of the basis sets is better than double zeta.

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页码：252 / 258

页数：7

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