Gaussian basis sets for the atoms from K through Xe

Citation
R. Centoducatte et al., Gaussian basis sets for the atoms from K through Xe, CAN J CHEM, 79(2), 2001, pp. 121-123
Citations number
23
Categorie Soggetti
Chemistry
Journal title
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
ISSN journal
00084042 → ACNP
Volume
79
Issue
2
Year of publication
2001
Pages
121 - 123
Database
ISI
SICI code
0008-4042(200102)79:2<121:GBSFTA>2.0.ZU;2-5
Abstract
An improved generator coordinate Hartree-Fock (IGCHF) method is used to gen erate Gaussian basis sets for the atoms from K (Z = 19) through Xe (Z = 54) . The Griffin-Hill-Wheeler-HF equations are integrated using the integral d iscretization technique. The ground state HF total energies obtained by us are compared with those calculated with the original GCHF method and with o ther approaches reported in the literature. The largest difference between our energy values and the corresponding ones computed with a numerical HF m ethod is equal to 6.003 mhartree for Kr (Z = 36).