Contracted polarization functions for the atoms Ca, Ga-Kr, Sr, and In-Xe

Citation
M. Sekiya et al., Contracted polarization functions for the atoms Ca, Ga-Kr, Sr, and In-Xe, THEOR CH AC, 106(4), 2001, pp. 297-300
Citations number
23
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEORETICAL CHEMISTRY ACCOUNTS
ISSN journal
1432881X → ACNP
Volume
106
Issue
4
Year of publication
2001
Pages
297 - 300
Database
ISI
SICI code
1432-881X(200109)106:4<297:CPFFTA>2.0.ZU;2-I
Abstract
Contracted Gaussian-type function sets are proposed for polarization functi ons of the atoms Ga-Kr and In-Xe. We also report polarization functions for Ca and Sr. A segmented contraction scheme is used for its compactness and computational efficiency. The contraction coefficients and orbital exponent s are fully optimized to minimize the deviation from accurate atomic natura l orbitals. The present polarization functions yield more than 99% of atomi c correlation energies predicted by accurate natural orbitals of the same s ize.