CONTRACTED GAUSSIAN-TYPE BASIS FUNCTIONS REVISITED .2. ATOMS NA THROUGH AR

Citation
H. Tatewaki et al., CONTRACTED GAUSSIAN-TYPE BASIS FUNCTIONS REVISITED .2. ATOMS NA THROUGH AR, Theoretical chemistry accounts, 96(4), 1997, pp. 243-247
Citations number
30
Categorie Soggetti
Chemistry Physical
ISSN journal
1432881X
Volume
96
Issue
4
Year of publication
1997
Pages
243 - 247
Database
ISI
SICI code
1432-881X(1997)96:4<243:CGBFR.>2.0.ZU;2-J
Abstract
We report five minimal-type contracted Gaussian-type function (CGTF) b asis sets of the second-row atoms, Na - Ar, for molecular applications . Three of the present CGTF sets are revised versions of those given b y Huzinaga and co-workers and the other two are newly developed for mo re accurate calculations. Practical utility and improved reliability o f the present basis sets, augmented by polarization functions, are con firmed by test calculations on the P atom and P-2 molecule both at the self-consistent field (SCF) and configuration interaction (CI) levels .