[CP2K:3981] atomic_charge

[anirban mondal]

Dear Hutter,
                     thank you for your reply...

On Wed, Aug 22, 2012 at 1:04 PM, <hut... at pci.uzh.ch> wrote:

> Hi
>
> have a look at DDAPC (density fitting)
>
>
> http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/DENSITY_FITTING.html
>
> regards
>
> Juerg
>
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich               E-mail:  hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: anirban mondal
> Sent by: cp... at googlegroups.com
> Date: 08/21/2012 06:56PM
> Subject: [CP2K:3979] atomic_charge
>
>
>  Dear all,
>               recently i had gone through a paper where they have
> calculated
>  atomic charges (for ionic liquids) using the *Blochl *approach and they
>
> mentioned that it is implemented in the cp2k package. But unfortunately i
>  am not getting any specific keyword for that calculation. Do you know is
>  there any keyword for that? If it is there please reply.
>
>  best wishes,
>  anirban
>
>
>
> --
> Anirban Mondal
>
> Molecular Simulations Lab.
> Jawaharlal Nehru Centre for Advanced Scientific Research
> Bangalore-560064
> India
>
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-- 
*
Anirban Mondal
*
**
**
*Molecular Simulations Lab.*
*Jawaharlal Nehru Centre for Advanced Scientific Research*
*Bangalore-560064*
*India*
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