Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F13%3A33148302" target="_blank" >RIV/61989592:15310/13:33148302 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/13:00421034
Result on the web
<a href="http://pubs.acs.org/doi/abs/10.1021/ct4006739" target="_blank" >http://pubs.acs.org/doi/abs/10.1021/ct4006739</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct4006739" target="_blank" >10.1021/ct4006739</a>

Result language
angličtina
Original language name
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy
Original language description
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 rapidgrowth 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 ({0.1 kcal/mol) on a testing set of six small noncovalent complexes including the water dimer. In benzene/water, benzene/methane, and the T-shape benzene dimer, FN-DMC provides interaction energies that agree within 0.25 kcal/mol with the best available CCSD (T)/CBS estimates.The demonstrated predictive power of FN-DMC therefore provides new opportunities for studies of the vast and important class of medium/large noncovalent complexes.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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