On the optimization of the DF-SAPT-DFT interaction energies of hydrogen-bonded systems

0329037 - ÚMCH 2010 RIV HU eng C - Conference Paper (international conference)
Czernek, Jiří
On the optimization of the DF-SAPT-DFT interaction energies of hydrogen-bonded systems.
[Optimalizace DF-SAPT-DFT interakčních energií systémů s vodíkovými vazbami.]
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.), s. 237-241. Mathematics and Computers in Science and Engineering. ISBN 978-960-474-113-7.
[WSEAS International Symposium on Simulation, Modelling and Optimization /9./. Budapest (HU), 03.09.2009-05.09.2009]
R&D Projects: GA AV ČR IAA400500602; GA MŠMT 2B08021
Institutional research plan: CEZ:AV0Z40500505
Keywords : optimization * ab initio * DFT * interaction energy
Subject RIV: CD - Macromolecular Chemistry
http://www.wseas.us/books/2009/budapest/SMO.pdf

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.

DF-SAPT-DFT interakční energie patnácti systémů s vodíkovými vazbami byly konfrontovány s hodnotami supramolekulárních výpočtů. DF-SAPT-DFT interakční energie byly optimalizovány s využitím předpokladu o jejich konvergenci k CBS limitě na základě mocninového zákona.
Permanent Link: http://hdl.handle.net/11104/0175178