Relativistic Gaussian basis sets for the elements K-Uuo

Authors
Citation
K. Faegri, Relativistic Gaussian basis sets for the elements K-Uuo, THEOR CH AC, 105(3), 2001, pp. 252-258
Citations number
13
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEORETICAL CHEMISTRY ACCOUNTS
ISSN journal
1432881X → ACNP
Volume
105
Issue
3
Year of publication
2001
Pages
252 - 258
Database
ISI
SICI code
1432-881X(200101)105:3<252:RGBSFT>2.0.ZU;2-G
Abstract
A series of energy-minimized relativistic Gaussian basis sets for the eleme nts with atomic numbers 19-118 is presented. The basis sets have been deriv ed at the self-consistent field level as weighted average energies of the r espective electronic configurations. A spherical Gaussian charge distributi on has been used to model the nucleus. The basis sets are constructed as in terleaving dual family sets with shared exponents within each family. The q uality of the basis sets is better than double zeta.