[CP2K:9616] PM6 Mulliken charges

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Nov 6 18:24:06 CET 2017


SE periodic calculations are non trivial, as there are many options
and no fully tested default values.
I have done a calculation as described in your mail and I get
consistent results for the Mulliken charges of approx.
O -0.610
H  0.305

My input is attached.


Juerg Hutter

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: cp2k <cp... at googlegroups.com>
From: Stanislav Šimko 
Sent by: cp... at googlegroups.com
Date: 11/02/2017 09:47AM
Subject: [CP2K:9616] PM6 Mulliken charges

Dear Cp2k users,
I've wanted to do some calculations using periodic PM6 and calculate Mulliken charges, however, I got some weird results. I compared atomic charges of two systems - in the first one I've got a single water molecule in a periodic box (~14A box), and in the other one the same situation is triplicated in all three directions (still periodic, ~42A). So the geometry of the system is the same in both cases, but the computed atomic charges are not the same:

      h2o              triple h2o
Ox        6.184751      6.697106
Hy        0.905911      0.642258
 Hy        0.909339      0.660701

Can anyone clarify why is this happening? I would expect that I obtain the same results.
Thank you for the help!

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