[CP2K:2918] resp charges and excited states

Pablo M. De Biase pablod... at gmail.com
Thu Nov 11 20:11:29 CET 2010


Thank you for the reply. So there is no way to print density, orbitals nor
mulliken charges with TDDFT?

On Thu, Nov 11, 2010 at 1:44 AM, <hut... at pci.uzh.ch> wrote:

> Hi
>
> calculation of RESP charges for excited states in TDDFT is not
> straightforward. The problem is that there is no excited state
> electron density available in TDDFT. It is therefore not possible
> to use the same procedures as for the ground state.
> Other methods to calculate ESP charges in the excited states
> are not impemented in CP2K.
>
> regards
>
> Juerg Hutter
>
> --------------------------------------------------------------
> Juerg Hutter                       Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich               E-mail:  hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
>
> To: cp... at googlegroups.com
> From: "Pablo M. De Biase" <pablod... at gmail.com>
> Sent by: cp... at googlegroups.com
> Date: 11/11/2010 03:34AM
> Subject: [CP2K:2916] resp charges and excited states
>
> Hello,      I am trying to compute the resp charges of a particular excited
> state of my system but when I compute the excited state (using TDDPFT) and
> resp charges (using &RESP) I found out that the resp charges computed
> correspond to the ground state and not to the excited state I am computing.
>
> How should I use this keywords combination or adding extra keywords to make
> it work?I attach the input and output files.I hope you can help me.Pablo
>
>
>
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> [attachment "tddft-resp.tar.bz2" removed by Jürg Hutter/at/UZH]
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