Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F11%3A33119288" target="_blank" >RIV/61989592:15310/11:33119288 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/11:00360707
Result on the web
<a href="http://dx.doi.org/10.1021/ct200005p" target="_blank" >http://dx.doi.org/10.1021/ct200005p</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct200005p" target="_blank" >10.1021/ct200005p</a>

Result language
angličtina
Original language name
Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit
Original language description
The dispersion energy term in the symmetry-adapted perturbation theory based on the density functional theory (DFT-SAPT) converges rather slowly with basis set size. Accurate results for large complexes, where only calculations in small basis sets are practical, can be obtained by extrapolation to the complete basis set limit (CBS). In this paper, we propose an extrapolation scheme with the variable exponent optimized specifically for the DFT-SAPT calculations in correlation-consistent basis sets with diffuse functions. Another way to improve the accuracy term at no additional cost is to scale the dispersion term by a fixed amount. We present the scaling factors averaged over a balanced set of 10 model complexes. The results of these schemes are compared to the high-quality DFT-SAPT/CBS interaction energies in small complexes obtained by fitting to a series of basis sets up to aug-cc-pV5Z and to the CCSD(T)/CBS interaction energies.
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
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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