Relativistic Gaussian basis sets for molecular calculations: Tl-Lr

被引：34

作者：

Koga, T

Tatewaki, H ^{[1
]}

Matsuoka, O

机构：

[1] Nagoya City Univ, Computat Ctr, Nagoya, Aichi 4678501, Japan

[2] Muroran Inst Technol, Dept Appl Chem, Muroran, Hokkaido 0508585, Japan

[3] Nagoya City Univ, Inst Nat Sci, Nagoya, Aichi 4678501, Japan

[4] Kyushu Univ, Dept Chem, Fukuoka 8108560, Japan

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 119卷 / 02期

关键词：

D O I：

10.1063/1.1570814

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 study was performed on relativistic Gaussian basis sets for molecular calculations. A report on new basis sets for the 23 atoms 81Tl-103Lr was presented. It was found that the present basis sets showed a small variational collapse (VC) due to insufficient basis sizes for inner s and p spinors.

引用

页码：1279 / 1280

页数：2

共 8 条

[1]

Dyall KG, 1998, THEOR CHEM ACC, V99, P366

[2] Relativistic Gaussian basis sets for the elements K-Uuo [J].