Accurate calculations of intermolecular interaction energies using explicitly correlated coupled cluster wave functions and a dispersion-weighted MP2 method
Explicitly correlated coupled-cluster calculations of intermolecular interaction energies for the S22 benchmark set of Jurecka, Sponer, Cerný, and Hobza (Chem. Phys. Phys. Chem. 2006, 8, 1985) are presented. Results obtained with the recently proposed CCSD(T)-F12a method and augmented double-ζ 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 traini...
%0 Journal Article
%1 publ9337082
%A Marchetti, Oliver
%A Werner, Hans Joachim
%D 2009
%J J. Phys. Chem. A
%K chemie imported werner from:alexanderdenzel theoretische stuttgart theochem
%N 43
%P 11580–11585
%R 10.1021/jp9059467
%T Accurate calculations of intermolecular interaction energies using explicitly correlated coupled cluster wave functions and a dispersion-weighted MP2 method
%U http://dx.doi.org/10.1021/jp9059467
%V 113
%X Explicitly correlated coupled-cluster calculations of intermolecular interaction energies for the S22 benchmark set of Jurecka, Sponer, Cerný, and Hobza (Chem. Phys. Phys. Chem. 2006, 8, 1985) are presented. Results obtained with the recently proposed CCSD(T)-F12a method and augmented double-ζ 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 traini...
@article{publ9337082,
abstract = {Explicitly correlated coupled-cluster calculations of intermolecular interaction energies for the S22 benchmark set of Jure{\v{c}}ka, {\v{S}}poner, {\v{C}}ern{\'{y}}, and Hobza (Chem. Phys. Phys. Chem. 2006, 8, 1985) are presented. Results obtained with the recently proposed CCSD(T)-F12a method and augmented double-ζ 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 traini...},
added-at = {2019-03-01T15:49:39.000+0100},
author = {Marchetti, Oliver and Werner, Hans Joachim},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/21395c1fbcee0f827ef570eec2f339436/theochem},
doi = {10.1021/jp9059467},
interhash = {2103f01f87c1b12c77322515fd58faff},
intrahash = {1395c1fbcee0f827ef570eec2f339436},
issn = {10895639},
journal = {J. Phys. Chem. A},
keywords = {chemie imported werner from:alexanderdenzel theoretische stuttgart theochem},
number = 43,
pages = {11580–11585},
timestamp = {2019-03-01T14:49:39.000+0100},
title = {{Accurate calculations of intermolecular interaction energies using explicitly correlated coupled cluster wave functions and a dispersion-weighted MP2 method}},
url = {http://dx.doi.org/10.1021/jp9059467},
volume = 113,
year = 2009
}
