[CP2K:5633] Molecular dipole moment calculation from Semiempirical methods

[Bharat Sharma]

Thank you Juerg. I have one question. Why is Total Mullikan charge from SE
methods not zero in the output file? Here is an example. This is AM1
calculation for single water molecule.

 MULLIKEN POPULATION ANALYSIS

 # Atom  Element  Kind  Atomic population                Net charge
      1     O        1           7.216883                 -1.216883
      2     H        2           1.199304                 -0.199304
      3     H        2           1.197747                 -0.197747
 # Total charge                  9.613934                 -1.613934


The following is from PBE. (PBE gives net charge Zero).
 MULLIKEN POPULATION ANALYSIS

 # Atom  Element  Kind  Atomic population                Net charge
      1     O        1           6.527360                 -0.527360
      2     H        2           0.736297                  0.263703
      3     H        2           0.736343                  0.263657
 # Total charge                  8.000000                  0.000000


Thank you.

Bharat


On Fri, Sep 5, 2014 at 11:07 AM, <hut... at chem.uzh.ch> wrote:

> Hi
>
> I will probably have a look into this in the next weeks.
> However, as always, nothing promised.
>
> regards
>
> Juerg
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie C                FAX   : ++41 44 635 6838
> Universität Zürich                   E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: bharat
> Sent by: cp... at googlegroups.com
> Date: 09/04/2014 02:05PM
> Subject: [CP2K:5632] Molecular dipole moment calculation from
> Semiempirical methods
>
> Hello Experts,
> Isn't it possible to calculate total molecular dipole moment using
> semiempirical methods? I can able to get Total dipole moment with DFT
> methods by switching on LOCALIZE and LOCALIZATION tags.
>
> Is there any way to reduce a memory cost for these kinds of calculations?
>
> Thank you.
>
> Sincerely,
> Bharat Sharma
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