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, Macaristan, 3 - 05 Eylül 2009, ss.237-239 identifier

  • Yayın Türü: Bildiri / Tam Metin Bildiri
  • Basıldığı Şehir: Budapest
  • Basıldığı Ülke: Macaristan
  • Sayfa Sayıları: ss.237-239
  • İstanbul Teknik Üniversitesi Adresli: Hayır

Özet

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.