A GENERAL PROGRAM TO CALCULATE MOMENTS OF THE ELECTRON-DENSITY DISTRIBUTION AND MULTIPOLAR INTERACTIONS

Authors
STRASBURGER K
Citation
K. Strasburger, A GENERAL PROGRAM TO CALCULATE MOMENTS OF THE ELECTRON-DENSITY DISTRIBUTION AND MULTIPOLAR INTERACTIONS, Computers & chemistry, 19(3), 1995, pp. 259-261
Citations number
11
Categorie Soggetti
Computer Application, Chemistry & Engineering",Chemistry,"Computer Science Interdisciplinary Applications
Journal title
Computers & chemistry → ACNP
ISSN journal
00978485
Volume
19
Issue
3
Year of publication
1995
Pages
259 - 261
Database
ISI
SICI code
0097-8485(1995)19:3<259:AGPTCM>2.0.ZU;2-7
Abstract
A new program which utilizes the formalism of tensors of moments of th e electron density distribution to calculate multipolar interactions i s presented. It enables the possibility of inclusion of higher order m oments into calculations (limited by the numerical stability of the re sults) combined with the multicenter multipole expansion.