[CP2K:4905] Charge calculation -- Charged system

[Ari Paavo Seitsonen]

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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