Complete Basis Set Extrapolation and Hybrid Schemes for Geometry Gradients of Noncovalent Complexes

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00373724" target="_blank" >RIV/61388963:_____/11:00373724 - isvavai.cz</a>
Alternative codes found
RIV/86652036:_____/11:00373724
Result on the web
<a href="http://dx.doi.org/10.1021/ct200484e" target="_blank" >http://dx.doi.org/10.1021/ct200484e</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct200484e" target="_blank" >10.1021/ct200484e</a>

Result language
angličtina
Original language name
Complete Basis Set Extrapolation and Hybrid Schemes for Geometry Gradients of Noncovalent Complexes
Original language description
In this paper, we focus on the performance of popular WFT (MP2, MP2.5, MP3, SCS(MI)-MP2, CCSD(T)) and DFT (M06-2X, TPSS-D) methods in optimizations of geometries of noncovalent complexes. Apart from the straightforward comparison of the accuracy of the resulting geometries with respect to the most accurate, computationally affordable, reference method, we have also attempted to determine the most efficient utilization of the information contained in the gradient of a particular method and basis set. Essentially, we have transferred the ideas successfully used for noncovalent interaction energy calculations to geometry optimizations. We have assessed the performance of the hybrid gradients (for instance, MP2 and CCSD(T) calculated in different basis sets), investigated the possibility of extrapolating gradients calculated with a particular method in a series of systematically built basis sets, and finally compared the extrapolated gradients with the counterpoise(CP)corrected optimizatio
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
<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>
Continuities
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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