On the Optimization of the DF-SAPT-DFT Interaction Energies of Hydrogen-bonded Systems


Czernek J.

9th WSEAS International Conference on Simulation, Modelling and Optimization, Budapest, Hungary, 3 - 05 September 2009, pp.237-239 identifier

  • Publication Type: Conference Paper / Full Text
  • City: Budapest
  • Country: Hungary
  • Page Numbers: pp.237-239

Abstract

The DF-SAPT-DFT interaction energies of 15 hydrogen-bonded systems were confronted with their supermolecular counterparts obtained by combining the R1-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.