The semiempirical quantum chemical PM6 method augmented by dispersion and H-bonding correction terms describes reliably various types of non-covalent complexes

0327894 - ÚOCHB 2010 RIV US eng J - Článek v odborném periodiku
Řezáč, Jan - Fanfrlík, Jindřich - Salahub, D. - Hobza, Pavel
The semiempirical quantum chemical PM6 method augmented by dispersion and H-bonding correction terms describes reliably various types of non-covalent complexes.
Journal of Chemical Theory and Computation. Roč. 5, č. 7 (2009), s. 1749-1760. ISSN 1549-9618. E-ISSN 1549-9626
Grant CEP: GA MŠMT LC512
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: hydrogen bonding * dispersion
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 4.804, rok: 2009

The semiempirical quantum chemical PM6 method is, because of its construction and parametrization for more than 80 elements, superior to other similar methods. Despite its advantages it fails for the description of non-covalent interactions, specifically the dispersion energy and H-bonding. Upon inclusion of correction terms for dispersion and H-bonding the performance of the method was dramatically improved, and the resulting PM6-DH method achieved chemical accuracy (error < 1 kcal/mol) on the training S22 dataset.
Trvalý link: http://hdl.handle.net/11104/0174336