[Pw_forum] Van der Walls interaction

[manoj narayanan]

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
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