[CP2K:5632] Molecular dipole moment calculation from Semiempirical methods

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Sep 5 15:07:08 UTC 2014


I will probably have a look into this in the next weeks.
However, as always, nothing promised.


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. 

Bharat Sharma  
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