SYSTEMATIC SEQUENCES OF WELL-BALANCED GAUSSIAN-BASIS SETS

Authors
Citation
M. Klobukowski, SYSTEMATIC SEQUENCES OF WELL-BALANCED GAUSSIAN-BASIS SETS, Canadian journal of chemistry, 72(7), 1994, pp. 1741-1752
Citations number
53
Categorie Soggetti
Chemistry
ISSN journal
00084042
Volume
72
Issue
7
Year of publication
1994
Pages
1741 - 1752
Database
ISI
SICI code
0008-4042(1994)72:7<1741:SSOWGS>2.0.ZU;2-G
Abstract
Systematic sequences of Gaussian basis sets with controlled energy err ors for the studies of convergence of the basis set effects on the com puted results of molecular calculations are presented. The basis sets were prepared for atoms H-Ne and Al-Ar and may be used in systematic a b initio ad limitem studies of molecular structure and properties.