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A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods

Korth, Martin, Pitoňák, Michal, Řezáč, Jan, Hobza, Pavel·2010·Journal of Chemical Theory and Computation
DOI 10.1021/ct900541n
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Abstract

Semiempirical methods could offer a feasible compromise between ab initio and empirical approaches for the calculation of large molecules with biological relevance. A key problem for attempts in this direction is the rather bad performance of current semiempirical methods for noncovalent interactions, especially hydrogen-bonding. On the basis of the recently introduced PM6-DH method, which includes empirical corrections for dispersion (D) and hydrogen-bond (H) interactions, we have developed an improved and transferable H-bonding correction for semiempirical quantum chemical methods. The performance of the improved correction is evaluated for PM6, AM1, OM3, and SCC-DFTB (enhanced by standard empirical dispersion corrections) with several test sets for noncovalent interactions and is shown to reach the quality of current DFT-D approaches for these types of problems.

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Metadata

Authors
Korth, M., Pitoňák, M., Řezáč, J., & Hobza, P.
Venue
Journal of Chemical Theory and Computation
Publisher
American Chemical Society (ACS)
Published
2009-12-10
Volume
6
Issue
1
Pages
344-352
ISSN
  • 1549-9618 (ISSN-L)
  • 1549-9626
DOI
10.1021/ct900541n
OpenAlex
W2158955044
Cited by
272
References
0
FWCI
9.48
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods. https://app.cochat.ai/papers/10.1021/ct900541n
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Korth, M., Pitoňák, M., Řezáč, J., & Hobza, P. (2010). A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct900541n

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