Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

0352250 - ÚOCHB 2011 RIV US eng J - Článek v odborném periodiku
Gráfová, L. - Pitoňák, Michal - Řezáč, Jan - Hobza, Pavel
Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set.
Journal of Chemical Theory and Computation. Roč. 6, č. 8 (2010), s. 2365-2376. ISSN 1549-9618. E-ISSN 1549-9626
Grant CEP: GA MŠMT LC512
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: correlation energy * benchmark data * method testing
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 5.138, rok: 2010

In this paper, an extension of the S22 data set of Jurecka et al., the data set of benchmark CCSD(T)/CBS interaction energies of twenty-two noncovalent complexes in equilibrium geometries, is presented. The S22 data set has been extended by including the stretched (one shortened and three elongated) complex geometries of the S22 data set along the main noncovalent interaction coordinate. In addition to the reference calculations, multiple other methods are tested on this set. The results obtained in this work provide information on whether an accurate and balanced description of the different interaction types and complex geometry distortions can be expected from the tested methods.
Trvalý link: http://hdl.handle.net/11104/0191800