INTEGRAL APPROXIMATIONS FOR LCAO-SCF CALCULATIONS

Authors
VAHTRAS O ALMLOF J FEYEREISEN MW
Citation
O. Vahtras et al., INTEGRAL APPROXIMATIONS FOR LCAO-SCF CALCULATIONS, Chemical physics letters, 213(5-6), 1993, pp. 514-518
Citations number
7
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
213
Issue
5-6
Year of publication
1993
Pages
514 - 518
Database
ISI
SICI code
0009-2614(1993)213:5-6<514:IAFLC>2.0.ZU;2-L
Abstract
Three-center approximations to the four-center integrals occurring in ab initio LCAO calculations are investigated. It is shown that signifi cant gains in computer time can be obtained without sacrificing accura cy, if a suitable expansion basis is chosen.