Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

0370220 - ÚOCHB 2012 RIV US eng J - Journal Article
Řezáč, Jan - Riley, Kevin Eugene - Hobza, Pavel
Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries.
Journal of Chemical Theory and Computation. Roč. 7, č. 11 (2011), s. 3466-3470. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA MŠMT LC512
Grant - others:European Social Fund(XE) CZ.1.05/2.1.00/03.0058
Institutional research plan: CEZ:AV0Z40550506
Keywords : correlated molecular calculations * plesset perturbation-theory * gaussian-basis sets
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.215, year: 2011

We present two extensions of the recently published S66 data set [Rezac, Riley, Hobza; DOI: 10.1021/ct2002946]. Interaction energies for the equilibriumgeometry complexes have been recalculated using a triple-zeta basis set for the CCSD(T) term in the CCSD(T)/CBS scheme. This allows for the extrapolation of this term to the complete basis set limit, improving accuracy by almost 1 order ofmagnitude compared to the scheme previously used for the S66 set. Now, we estimate the largest error in the set to be about 1%. Validation of several methods against the new data indicates the exceptional robustness and accuracy of the SCS-MICCSD method. The second extension improves the coverage of nonequilibrium geometries. We introduce a new data set, S66a8, that samples intermolecular angular degrees of freedom in the S66 complexes. For each of the 66 complexes, eight displaced geometries have been constructed, systematically sampling possible rotations of the monomers. Interaction energies in this set are calculated at the CCSD(T)/CBS level consistently with the earlier introduced S66x8 data set that samples the intermolecular distance.
Permanent Link: http://hdl.handle.net/11104/0204084