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 > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120812/fe416cdb/attachment.htm