Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La-Lu

被引：106

作者：

Gomes, Andres P. ^{[3
]}

Dyall, Kenneth G. ^{[1
]}

Visscher, Lucas ^{[2
]}

机构：

[1] Schrodinger Inc, Portland, OR 97204 USA

[2] Vrije Univ Amsterdam, Amsterdam Ctr Multiscale Modeling, Fac Sci, Dept Theoret Chem, NL-1081 HV Amsterdam, Netherlands

[3] Univ Lille 1, CNRS, UMR 8523, Lab PhLAM, F-59655 Villeneuve Dascq, France

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2010年 / 127卷 / 04期

关键词：

Gaussian basis sets; Relativistic basis sets; Lanthanide elements; Double zeta; Triple zeta; Quadruple zeta; Correlating functions; Ytterbium fluoride; Spectroscopic constants; GAUSSIAN-BASIS SETS; CORRELATING BASIS-SETS; DOUGLAS-KROLL APPROXIMATION; AB-INITIO CALCULATION; MOLECULAR CALCULATIONS; 6P ELEMENTS; COULOMB CALCULATIONS; FOCK CALCULATIONS; YBF MOLECULE; ATOMS;

D O I：

10.1007/s00214-009-0725-7

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 lanthanide elements La-Lu. The basis sets include SCF exponents for the occupied spinors and for the 6p shell, exponents of correlating functions for the valence shells (4f, 5d and 6s) and the outer core shells (4d, 5s and 5p), and diffuse functions, including functions for dipole polarization of the 4f shell. A finite nuclear size was used in all optimizations. The basis sets are illustrated by calculations on YbF. 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：369 / 381

页数：13

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