Multicentred Qm/qm Methods for overlapping Model Systems
Abstract
An improved, more general method for performing multicentred integrated QM/QM calculations is presented. The new approach allows the multicentred approximation to be extended to overlapping model systems, removing a significant limitation of the original approach. The usefulness and numerical accuracy of the equations presented are confirmed via some applications to dipole-dipole, charge-dipole and charge-charge complexes. The method performs well for all of these complexes, which range from very weakly to very strongly bound and in which non-additivity effects on interaction energies range from 0.2 to 17 kcal mol-1. © 2005 Taylor & Francis Group Ltd.
Recommended Citation
B. W. Hopkins and G. S. Tschumper, "Multicentred Qm/qm Methods for overlapping Model Systems," Molecular Physics, vol. 103, no. 2 thru 3, pp. 309 - 315, Taylor and Francis Group; Taylor and Francis, Jan 2005.
The definitive version is available at https://doi.org/10.1080/00268970512331317291
Department(s)
Chemistry
International Standard Serial Number (ISSN)
1362-3028; 0026-8976
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2024 Taylor and Francis Group; Taylor and Francis, All rights reserved.
Publication Date
20 Jan 2005
Comments
National Science Foundation, Grant DGE–0231751