Contracted all-electron Gaussian basis sets for atoms Rb to Xe

Citation
R. Ahlrichs et K. May, Contracted all-electron Gaussian basis sets for atoms Rb to Xe, PCCP PHYS C, 2(5), 2000, pp. 943-945
Citations number
16
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN journal
14639076 → ACNP
Volume
2
Issue
5
Year of publication
2000
Pages
943 - 945
Database
ISI
SICI code
1463-9076(2000)2:5<943:CAGBSF>2.0.ZU;2-Q
Abstract
Two series of contracted all-electron basis sets are presented for Rb to Xe which were obtained by full optimization of atomic SCF energies. The small er, economic basis is of split valence type. The larger is of triple zeta t ype for the 4d atomic orbitals and better than double zeta quality for rema ining valence orbitals.