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On the optimization of the DF-SAPT-DFT interaction energies of hydrogen-bonded systems
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SYSNO ASEP 0329037 Document Type C - Proceedings Paper (int. conf.) R&D Document Type Conference Paper Title On the optimization of the DF-SAPT-DFT interaction energies of hydrogen-bonded systems Title Optimalizace DF-SAPT-DFT interakčních energií systémů s vodíkovými vazbami Author(s) Czernek, Jiří (UMCH-V) RID Source Title Proceedings of the 5th WSEAS International Symposium on Simulation, Modelling and Optimization. - Budapest : World Scientific and Engineering Academy and Society, 2009 / Rudas I. ; Demiralp M. ; Mastorakis N. - ISBN 978-960-474-113-7 Pages s. 237-241 Number of pages 5 s. Publication form www - www Action WSEAS International Symposium on Simulation, Modelling and Optimization /9./ Event date 03.09.2009-05.09.2009 VEvent location Budapest Country HU - Hungary Event type WRD Language eng - English Country HU - Hungary Keywords optimization ; ab initio ; DFT ; interaction energy Subject RIV CD - Macromolecular Chemistry R&D Projects IAA400500602 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) 2B08021 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40500505 - UMCH-V (2005-2011) UT WOS 000273246400042 Annotation The DF-SAPT-DFT interaction energies of 15 hydrogen-bonded systems were confronted with their supermolecular counterparts obtained by combining the RI-MP2/CBS and CCSD(T)/aug-cc-pVDZ results. The former were assumed to approach the CBS limit by the power law, whose exponent was estimated by fitting the two sets of interaction energies in the least-squares sense. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2010
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