Abstract
A multicentered integrated QM/QM technique has been developed. By separating high-level calculations in distinct regions of molecules, the multicentered approach supplants a single large high-level calculation with several smaller calculations. Due to the step polynomial scaling of traditional ab initio quantum chemical methods, this separation significantly enhances the computational efficiency of QM/QM methods. The straightforward implementation of this multicentered approach is illustrated with several large poly-alcohols that form hydrogen bonds with water. The largest alcohol-water complex contains 81 atoms. For properly selected model systems, this multicentered approach introduces essentially no error in the dissociation energies of these complexes relative to conventional QM/QM schemes. This multicentered technique should be easily extended to other, more general integrated methods (QM/QM, ONIOM, etc).
Recommended Citation
B. W. Hopkins and G. S. Tschumper, "A Multicentered Approach to Integrated QM/QM Calculations. Applications to Multiply Hydrogen Bonded Systems," Journal of Computational Chemistry, vol. 24, no. 13, pp. 1563 - 1568, Wiley, Jul 2003.
The definitive version is available at https://doi.org/10.1002/jcc.10319
Department(s)
Chemistry
Publication Status
Full Access
Keywords and Phrases
Hydrogen bonded systems; Integrated calculations; QM/QM technique
International Standard Serial Number (ISSN)
0192-8651
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2024 Wiley, All rights reserved.
Publication Date
30 Jul 2003
