New translation method for STOs and its application to calculation of overlap integrals

Authors
Magnasco, V Rapallo, A Casanova, M
Citation
V. Magnasco et al., New translation method for STOs and its application to calculation of overlap integrals, INT J QUANT, 73(4), 1999, pp. 333-340
Citations number
27
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ISSN journal
00207608 → ACNP
Volume
73
Issue
4
Year of publication
1999
Pages
333 - 340
Database
ISI
SICI code
0020-7608(19990615)73:4<333:NTMFSA>2.0.ZU;2-M
Abstract
A new translation method for Slater-type orbitals (STOs) is proposed involv ing exact translation of the regular solid harmonic part of the orbital fol lowed by the series expansion of the residual spherical part in powers of t he radial variable. The method is positively tested in the case of the over lap integral, showing good rate of convergence and great numerical stabilit y under wide changes in the relevant molecular parameters. (C) 1999 John Wi ley & Sons, Inc. Int J Quant Chem 73: 333-340, 1999.