[CP2K:5636] Molecular dipole moment calculation from Semiempirical methods

Bharat Sharma bharats... at gmail.com
Fri Sep 5 18:27:07 CEST 2014


Thank you Juerg.

Bharat


On Fri, Sep 5, 2014 at 12:22 PM, <hut... at chem.uzh.ch> wrote:

> Hi
>
> it is wrong because of a non-consistent use of the overlap matrix.
> NDDO assumes S=1 for the orbitals.
>
> 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 Sharma
> Sent by: cp... at googlegroups.com
> Date: 09/05/2014 05:52PM
> Subject: Re: [CP2K:5635] Molecular dipole moment calculation from
> Semiempirical methods
>
> 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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