[CP2K:4905] Charge calculation -- Charged system
Ari Paavo Seitsonen
ari.p.s... at gmail.com
Tue Jan 21 07:49:48 UTC 2014
Dear Sandeep,
Do I see correctly that with GaussianXX-software you used the
Hartree-Fock method, with CP2K PBE-GGA? Could that lead to a certain
difference, probably yielding a different level of localisation of the wave
functions?
Greetings from Rome,
apsi
2014/1/21 Sandeep Kumar Reddy <kuma... at gmail.com>
> Dear All,
> I am trying to calculate atomic charges of a system whose
> total charge is +1. I am not able to get charges correctly as expected.
>
> For the sake of better understanding, i have taken an easy system which
> consists of 1 water molecule and 1 H atom (Total 4 atoms).
>
> *First, I used Gaussian software to calculate the atomic charges on this
> system. *
>
> Mulliken atomic charges: (Method: hf 6-31g(d))
> 1
> 1 O -0.857873
> 2 H 0.424054
> 3 H 0.433819
> 4 H 1.000000
>
> Sum of Mulliken atomic charges = 1.00000
>
>
> *Using CP2K, i have got the following charges. *
>
> MULLIKEN POPULATION ANALYSIS
>
> # Atom Element Kind Atomic population Net charge
> 1 O 1 5.956324 0.043676
> 2 H 2 0.814162 0.185838
> 3 H 2 0.809985 0.190015
> 4 H 2 0.419529 0.580471
> # Total charge 8.000000 1.000000
>
>
> In case of atom centered basis set, i can clearly see +1 charge is
> localized on 1 H atom where as it is not the case using mixed basis set.
> Could anybody help me in this regard? The cp2k input file is enclosed.
>
> Thanks.
>
> Regards,
> Sandeep
>
>
>
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--
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Ari P Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
Physikalisch-Chemisches Institut der Universität Zürich
Tel: +41 44 63 55 44 97 / Mobile: +41 79 71 90 935
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