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A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods
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SYSNO ASEP 0346399 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods Author(s) Korth, Martin (UOCHB-X)
Pitoňák, Michal (UOCHB-X)
Řezáč, Jan (UOCHB-X) RID, ORCID
Hobza, Pavel (UOCHB-X) RID, ORCIDNumber of authors 4 Source Title Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
Roč. 6, č. 1 (2010), s. 344-352Number of pages 9 s. Language eng - English Country US - United States Keywords semiempirical quantum chemical methods ; H-bonding correction Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000274757000034 DOI 10.1021/ct900541n Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2011
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