[CP2K:4907] Charge calculation -- Charged system

[Sandeep Kumar Reddy]

Dear Apsi and Hutter,
                                         Thank you for the reply. Yes, your
guess is correct. I used HF method in Gaussian09 software. I repeated the
charge calculation with DFT method, and as you said, i got the similar
charges as that i found using cp2k software.

My purpose of these test runs is study "the proton irradiation of a
surface". If the charge on the proton is not +1, then is it correct to
assume it as a proton as when it approaches the surface, there will be a
transfer of charge between proton and the surface. Kindly let me know if
this is wrong.

Thanks.

Regards,
Sandeep






On Tue, Jan 21, 2014 at 1:49 PM, <hut... at chem.uzh.ch> wrote:

> Hi
>
> you are calculating a water molecule with a distant proton.
> GGA functionals are known to get this wrong. They fail to
> localize the charge and give a 'smeared' charge distribution.
> See the 0.5 charge on the lone H.
> HF on the other hand localizes the charge, as you can see in
> your Gaussian calculation.
>
> regards
>
> Juerg Hutter
>
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie                  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: Sandeep Kumar Reddy
> Sent by: cp... at googlegroups.com
> Date: 01/21/2014 06:55AM
> Subject: [CP2K:4905] Charge calculation -- Charged system
>
> 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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> [attachment "cp2k.inp" removed by Jürg Hutter/at/UZH]
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