[Pw_forum] Van der Walls interaction

[Masoud]

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
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