[CP2K:18] [cp2k - Help] using point charges only with QM

Teodoro Laino teodor... at gmail.com
Sun Apr 29 07:41:32 CEST 2007


Ciao Jianping,
in attachment a tgz with the input file you may need.. Take care in  
comparing with gaussian (basis set, pseudopotential, XC functional)..
Have fun!

teo

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On 28 Apr 2007, at 21:56, johnb... at googlemail.com wrote:

>
> Dear Teodoro  Laino,
>
> Thank you for your quick reply. I just include a very simple example
> from Gaussian03. so that I can compare the result with CP2K.
> The example system is a water molecule with two point charges around.
> The exact coordination for water in Angstrom:
>
> O  -0.464   0.177   0.0
> H  -0.464   1.137   0.0
> H   0.441  -0.143   0.0
>
> the two point charges with charge value +1.8 and -1.8 respectively sit
> at (also in Angstrom) :
> 2.0     2.0     0.0  ! charge: +1.8
> 2.0    -2.0     0.0  ! charge: -1.8
>
> --
> Best Regards,
>
> Jiangping He
>
>
> On 25/04/07, Teodoro Laino < teodor... at gmail.com> wrote:
>
>     Dear Jiangping He,
>     I answer you on this e-mail because berlios is experiencing quite
>     serious problems since a couple of months..
>
>     What you can do is possible without any modification to the code..
>     Just provide a small working case, I can setup the input for you
> and
>     you can do your modifications for the larger/real system you
>     may want to study...
>
>     cheers
>     teo
>
>
>     Begin forwarded message:
>
>> From: ad... at berlios.de
>> Date: 25 April 2007 16:42:02 GMT+02:00
>> To: ad... at berlios.de
>> Subject: [cp2k - Help] using point charges only with QM
>>
>> Read and respond to this message at:
>> http://developer.berlios.de/forum/message.php?msg_id=37620
>> By: genetic
>>
>> Dear Quickstep developers,
>>
>> We have just started using your code and have a question.
>>
>> Is it possible  to do a non-periodic boundary
>> condition electronic structure calculation on a finite system
> ( e.g.
>> a cluster)
>> surrounded by point charges? There is an option for doing QM/MM,
> so
>> that what
>> we actually want should be there in the code. We do not want to
> run
>> the MM part,
>> we only want to run the cluster surrounded by point charges.
>>
>> Looking forward to your reply,
>>
>> Jiangping
>>
>>
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