Citation
Eo. Steinborn et al., An improved program for molecular calculations with B functions, J MOL ST-TH, 490, 1999, pp. 201-217
Citations number
96
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280
→ ACNP
Volume
490
Year of publication
1999
Pages
201 - 217
Database
ISI
SICI code
0166-1280(19991101)490:<201:AIPFMC>2.0.ZU;2-G
Abstract
An improved version of a previously reported program for molecular calculat
ions with B functions is presented. In this version, new algorithms for the
three- and four-center electron repulsion integrals are used. The mathemat
ical aspects of the algorithms are recognized and their performance analyze
d. The results on full molecular calculations confirm the higher efficiency
of the new algorithms in comparison with the old ones. (C) 1999 Elsevier S
cience B.V. All rights reserved.