Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4d elements Y-Cd

被引：150

作者：

Dyall, Kenneth G. ^{[1
]}

机构：

[1] Schrodinger Inc, Portland, OR 97204 USA

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2007年 / 117卷 / 04期

关键词：

relativistic basis set; 4d elements; Gaussian functions; double zeta; triple zeta; quadruple zeta; correlating functions;

D O I：

10.1007/s00214-006-0174-5

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：

Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized for the 4d elements Y-Cd. The basis sets include SCF exponents for the occupied spinors and for the 5p shell; exponents of correlating functions for the valence shell, the 4s and 4p shells, and the 3d shell; and exponents of functions for dipole polarization of the 4d shell. A finite nuclear size was used in all optimizations. Prescriptions are given for constructing contracted basis sets. The basis sets are available as an internet archive and from the Dirac program web site, http://dirac.chem.sdu.dk.

引用

页码：483 / 489

页数：7

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