Multicentred Qm/qm Methods for overlapping Model Systems

Author

Brian W. Hopkins
Gregory S. Tschumper, Missouri University of Science and TechnologyFollow

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

Comments

National Science Foundation, Grant DGE–0231751

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