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Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit
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SYSNO ASEP 0360707 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit Author(s) Řezáč, J. (CZ)
Hobza, Pavel (UOCHB-X) RID, ORCIDNumber of authors 2 Source Title Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
Roč. 7, č. 3 (2011), s. 685-689Number of pages 5 s. Language eng - English Country US - United States Keywords DFT-SAPT ; interaction Energies ; scaling to complete basis set limit Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000287991300016 DOI 10.1021/ct200005p Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2012
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