Dear Masoud Thank you for your reply, but what my doubt is that QE only includes london dispersion. What about other effects like Keesom and Debye forces ?
Yours Sincerely Manoj On Sun, Aug 12, 2012 at 4:11 PM, Masoud <masoudnahali at gmail.com> wrote: > > Dear Manjo > > QE can calculate semi-empirical dispersion term, setting "london=.true." > you can include such interaction which is weakly calculated by pure DFT in > your calculations. I hope it helps. > For details please see > > S. Grimme, J. Comp. Chem. 27, 1787 (2006), and > V. Barone et al., J. Comp. Chem. 30, 934 (2009) > > > > > Best Wishes, m > > > > > > ---------------------------------------- > Masoud Nahali > SUT > masoud.nahali at gmail.com > alum.sharif.edu/~m_nahali > > > > > > On Sun, Aug 12, 2012 at 9:37 AM, Manoj wrote: > >> >> >> Dear users >> In my calculation with carbon chain between >> 9 >> to 12 carbon atoms I have to include Van der walls interaction and I am >> not >> clear about it's inclusion in DFT. What all are the key words >> and parameters for that and how effective is the implementation? Can >> anyone shed some light in to this. >> >> Thanking all in advance >> Manoj >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: >> http://www.democritos.it/pipermail/pw_forum/attachments/20120812/91b1104f/attachment.html >> >> >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120812/711e303b/attachment-0001.htm