MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F11%3A33119293" target="_blank" >RIV/61989592:15310/11:33119293 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/11:00370164
Result on the web
<a href="http://dx.doi.org/10.1039/c1cp22525a" target="_blank" >http://dx.doi.org/10.1039/c1cp22525a</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c1cp22525a" target="_blank" >10.1039/c1cp22525a</a>

Result language
angličtina
Original language name
MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets
Original language description
In this article we present binding energy results for a scaled MP2.5 method along with several basis sets. The accuracy of the methods tested here is determined by comparison to reference data in the newly developed S66 data set of interaction energies.It is found that scaling of the MP2.5 correction term results in strongly improved binding energies for small basis sets, such as 6-31G* and 6-311++G**. The scaling parameter for larger basis sets, such as aug-cc-pVDZ and aug-cc-pVTZ, approaches a valueof 0.50, which corresponds to the original (unparametrized) MP2.5 method. It is found that the MP2.X method yields S66 RMS errors of approximately 0.15 kcal mol 1 for all basis sets. In addition to generally providing more accurate binding energies thanMP2.5, MP2.X generally produces a more well-balanced description of noncovalent interactions, yielding better binding energies for dispersion-bound and mixed dispersionelectrostatic 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)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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