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

0346399 - ÚOCHB 2011 RIV US eng J - Journal Article
Korth, Martin - Pitoňák, Michal - Řezáč, Jan - Hobza, Pavel
A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods.
Journal of Chemical Theory and Computation. Roč. 6, č. 1 (2010), s. 344-352. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA MŠMT LC512
Grant - others:SRDA(SK) APVV-20-018405; VEGA(SK) 1/0428/09
Institutional research plan: CEZ:AV0Z40550506
Keywords : semiempirical quantum chemical methods * H-bonding correction
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.138, year: 2010

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.
Permanent Link: http://hdl.handle.net/11104/0187440