Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy

An accurate description of noncovalent interaction energies is one of the most challenging tasks in computational chemistry. To date, nonempirical CCSD(T)/CBS has been used as a benchmark reference. However, its practical use is limited due to the rapid growth of its computational cost with the syst...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2013-10, Vol.9 (10), p.4287-4292
Main Authors: Dubecký, Matúš, Jurečka, Petr, Derian, René, Hobza, Pavel, Otyepka, Michal, Mitas, Lubos
Format: Article
Language:English
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Summary:An accurate description of noncovalent interaction energies is one of the most challenging tasks in computational chemistry. To date, nonempirical CCSD(T)/CBS has been used as a benchmark reference. However, its practical use is limited due to the rapid growth of its computational cost with the system complexity. Here, we show that the fixed-node diffusion Monte Carlo (FN-DMC) method with a more favorable scaling is capable of reaching the CCSD(T)/CBS within subchemical accuracy (
ISSN:1549-9618
1549-9626
DOI:10.1021/ct4006739