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Issue 29, 2015
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Extensions and applications of the A24 data set of accurate interaction energies

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Abstract

The A24 data set (Řezáč and Hobza, J. Chem. Theory Comput. 2013, 9, 2151–2155) is a set of noncovalent complexes large enough to showcase various types of interactions yet small enough to make highly accurate calculations possible. It is intended for the testing of accurate computational methods which are then used as a benchmark in larger model systems. In this work, we improve the best estimate of the interaction energies in the set by updating their CCSD(T)/CBS and CCSDT(Q) components with calculations in larger basis sets. The data set is then used to test a large number of composite CCSD(T) approaches. Special attention is paid to the use of the explicitly correlated MP2-F12 method in these composite calculations. It is shown that an accuracy of 1–2% can be achieved with setups applicable to larger molecules. The effect of frozen natural orbital approximation on the accuracy of composite CCSD(T)/CBS calculations is also quantified. In four trivially saturated complexes where CCSDT(Q)/CBS data are now available, the convergence of the many-body correlation effects is assessed by fixed-node diffusion Monte Carlo (FN-DMC) calculations. A good agreement is achieved between FN-DMC and high-level coupled-cluster which represents an important cross-check of both approaches.

Graphical abstract: Extensions and applications of the A24 data set of accurate interaction energies

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Article information


Submitted
01 Jun 2015
Accepted
19 Jun 2015
First published
03 Jul 2015

Phys. Chem. Chem. Phys., 2015,17, 19268-19277
Article type
Paper

Extensions and applications of the A24 data set of accurate interaction energies

J. Řezáč, M. Dubecký, P. Jurečka and P. Hobza, Phys. Chem. Chem. Phys., 2015, 17, 19268
DOI: 10.1039/C5CP03151F

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