[CP2K:4907] Charge calculation -- Charged system
Sandeep Kumar Reddy
kuma... at gmail.com
Tue Jan 21 08:45:10 UTC 2014
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
>
>
>
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at http://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/groups/opt_out.
>
>
> [attachment "cp2k.inp" removed by Jürg Hutter/at/UZH]
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at http://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/groups/opt_out.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140121/b1d8624b/attachment.htm>
More information about the CP2K-user
mailing list