PM6 Mulliken charges
Stanislav Šimko
stanisl... at gmail.com
Thu Nov 2 08:47:00 UTC 2017
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!
Stanislav
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