[cp2k - Help] using point charges only with QM

johnb... at googlemail.com johnb... at googlemail.com
Sat Apr 28 19:56:38 UTC 2007

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
    you can do your modifications for the larger/real system you
    may want to study...


    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,
    > that what
    > we actually want should be there in the code. We do not want to
    > the MM part,
    > we only want to run the cluster surrounded by point charges.
    > Looking forward to your reply,
    > Jiangping
    > You are receiving this email because you elected to monitor this
    > forum.
    > To stop monitoring this forum, login to BerliOS Developer and
    > http://developer.berlios.de/forum/monitor.php?forum_id=411

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