[CP2K:5635] Molecular dipole moment calculation from Semiempirical methods

[hut... at chem.uzh.ch]

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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