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Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory
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SYSNO ASEP 0342587 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory Author(s) Pitoňák, Michal (UOCHB-X)
Hesselmann, A. (DE)Number of authors 2 Source Title Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
Roč. 6, č. 1 (2010), s. 168-178Number of pages 11 s. Language eng - English Country US - United States Keywords dispersion energy ; TDDFT ; noncovalent interactions 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 000274757000017 DOI 10.1021/ct9005882 Annotation A new method is presented that improves the supermolecular second-order Møller-Plesset (MP2) method for dimer systems with strong dispersion interactions while preserving the generally good performance of MP2 for other types of intermolecular interactions, e.g., hydrogen-bonded systems. This is achieved by adding a correction term to the supermolecular MP2 energy that is determined using time-dependent density functional (TDDFT) response theory and that accounts for the error of the dispersion energy contained in the supermolecular MP2 method. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2011
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