MOLECULAR SCF CALCULATIONS USING A BASIS OF NUMERICAL ORBITALS

Authors
TALMAN JD
Citation
Jd. Talman, MOLECULAR SCF CALCULATIONS USING A BASIS OF NUMERICAL ORBITALS, International journal of quantum chemistry, 1993, pp. 321-330
Citations number
19
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Year of publication
1993
Supplement
27
Pages
321 - 330
Database
ISI
SICI code
0020-7608(1993):<321:MSCUAB>2.0.ZU;2-3
Abstract
Techniques for computing the multicenter integrals required for molecu lar calculations for orbitals for which the radial factors are given n umerically are described. The methods make extensive use of a numerica l algorithm for computing spherical Bessel transforms. The feasibility of using these methods is demonstrated by applying them to SCF calcul ations for the methane molecule. (C) 1993 John Wiley & Sons, Inc.