Double- and triple-zeta Slater-type basis sets with common exponents

Citation
B. Miguel et al., Double- and triple-zeta Slater-type basis sets with common exponents, THEOR CH AC, 104(2), 2000, pp. 167-171
Citations number
13
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEORETICAL CHEMISTRY ACCOUNTS
ISSN journal
1432881X → ACNP
Volume
104
Issue
2
Year of publication
2000
Pages
167 - 171
Database
ISI
SICI code
1432-881X(200006)104:2<167:DATSBS>2.0.ZU;2-S
Abstract
Double- and triple-zeta basis sets of Slater-type functions (STFs) are deve loped for the 17 atoms from He to Ar. For computational economy, the expone nts of STFs corresponding to the same atomic subshell are restricted to be common. Instead, the principal quantum numbers of the STFs are thoroughly o ptimized within the framework of integer values to reduce the energy loss d ue to the common exponent restriction.