NUMERICAL EVALUATION OF 3-CENTER AND 4-CENTER BIELECTRONIC INTEGRALS USING EXPONENTIAL-TYPE ATOMIC ORBITALS

Authors
CESCO JC DENNER CC ROSSO AE PEREZ JE ORTIZ FS CONTRERAS RH GIRIBET CG DEAZUA MCR
Citation
Jc. Cesco et al., NUMERICAL EVALUATION OF 3-CENTER AND 4-CENTER BIELECTRONIC INTEGRALS USING EXPONENTIAL-TYPE ATOMIC ORBITALS, Journal of computational chemistry, 16(12), 1995, pp. 1507-1512
Citations number
11
Categorie Soggetti
Chemistry
Journal title
Journal of computational chemistry → ACNP
ISSN journal
01928651
Volume
16
Issue
12
Year of publication
1995
Pages
1507 - 1512
Database
ISI
SICI code
0192-8651(1995)16:12<1507:NEO3A4>2.0.ZU;2-I
Abstract
Three- and four-center Slater orbital bielectronic integrals are evalu ated by means of a complete function set. The method provides a series to approximate the bielectronic integrals. Their corresponding partia l sums are analyzed in detail for 1 s orbitals. The comparison with th e Fourier transform-based method brings forth encouraging perspectives for the present approach. (C) 1995 by John Wiley & Sons, Inc.