Accurate calculations of intermolecular interaction energies using explicitly correlated coupled cluster wave functions and a dispersion-weighted MP2 method.

Détails

ID Serval
serval:BIB_94ECBAE42E18
Type
Article: article d'un périodique ou d'un magazine.
Collection
Publications
Institution
Titre
Accurate calculations of intermolecular interaction energies using explicitly correlated coupled cluster wave functions and a dispersion-weighted MP2 method.
Périodique
Journal of Physical Chemistry. A
Auteur(s)
Marchetti O., Werner H.J.
ISSN
1520-5215[electronic]
Statut éditorial
Publié
Date de publication
2009
Volume
113
Numéro
43
Pages
11580-11585
Langue
anglais
Résumé
Explicitly correlated coupled-cluster calculations of intermolecular interaction energies for the S22 benchmark set of Jurecka, Sponer, Cerny, and Hobza (Chem. Phys. Phys. Chem. 2006, 8, 1985) are presented. Results obtained with the recently proposed CCSD(T)-F12a method and augmented double-zeta basis sets are found to be in very close agreement with basis set extrapolated conventional CCSD(T) results. Furthermore, we propose a dispersion-weighted MP2 (DW-MP2) approximation that combines the good accuracy of MP2 for complexes with predominately electrostatic bonding and SCS-MP2 for dispersion-dominated ones. The MP2-F12 and SCS-MP2-F12 correlation energies are weighted by a switching function that depends on the relative HF and correlation contributions to the interaction energy. For the S22 set, this yields a mean absolute deviation of 0.2 kcal/mol from the CCSD(T)-F12a results. The method, which allows obtaining accurate results at low cost, is also tested for a number of dimers that are not in the training set.
Pubmed
Web of science
Création de la notice
19/01/2010 16:11
Dernière modification de la notice
20/08/2019 15:57
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