Multicentered Integrated QM:QM Methods for Weakly Bound Clusters: An Efficient and Accurate 2-Body:many-Body Treatment of Hydrogen Bonding and Van Der Waals Interactions

Author

Gregory S. Tschumper, Missouri University of Science and TechnologyFollow

Abstract

An efficient integrated QM:QM technique for the description of weakly bound clusters is presented. The computational technique described here takes advantage of the recently developed multicentered (MC) integrated QM:QM methods and reliably describes hydrogen bonding and van der Waals interactions by treating all 2-body interactions with a high-level QM method and the many-body interactions with a low-level QM method. Even for small clusters of He, Ne, HF, and water, the MC QM:QM methods are typically 1-3 orders of magnitude faster than the high-level method while introducing an error of less than 1% in the interaction energy. © 2006 Elsevier B.V. All rights reserved.

Recommended Citation

G. S. Tschumper, "Multicentered Integrated QM:QM Methods for Weakly Bound Clusters: An Efficient and Accurate 2-Body:many-Body Treatment of Hydrogen Bonding and Van Der Waals Interactions," Chemical Physics Letters, vol. 427, no. 1 thru 3, pp. 185 - 191, Elsevier, Aug 2006.

The definitive version is available at https://doi.org/10.1016/j.cplett.2006.06.021

Department(s)

Chemistry

Comments

National Science Foundation, Grant CHE-0517067

International Standard Serial Number (ISSN)

0009-2614

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2024 Elsevier, All rights reserved.

Publication Date

18 Aug 2006