Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F12%3A33142586" target="_blank" >RIV/61989592:15310/12:33142586 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/12:00379703
Result on the web
<a href="http://dx.doi.org/10.1002/jcc.22899" target="_blank" >http://dx.doi.org/10.1002/jcc.22899</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/jcc.22899" target="_blank" >10.1002/jcc.22899</a>

Result language
angličtina
Original language name
Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes
Original language description
Dissociation curves calculated using multiple correlated QM methods for 66 noncovalent complexes (Rezac et al., J Chem Theory Comput 2011, 7, 2427) have allowed us to interpolate equilibrium intermolecular distances for each studied method. Comparison ofthese data with CCSD(T)/complete basis set reference geometries provides information on how these methods perform in geometry optimizations. The large set of systems considered here is necessary for reliable statistical evaluation of the results and assessment of the robustness of the studied methods. Our results show that advanced methods such as MP3 and CCSD provide significant improvement over MP2 only when empirical scaling is used. The best results can be achieved with spin component scaled CCSD optimized for noncovalent interactions, with a root mean square error of 0.4% of the equilibrium distance. Scaled MP3, the MP2.5 method, yields comparably good results (error 0.5%) while being substantially cheaper.
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)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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