[CP2K:2919] resp charges and excited states

[hut... at pci.uzh.ch]

Hi

in linear response TDDFT (I assume you are talking about this method?)
there is no state density, hence also no orbitals or Mulliken charges.

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 08:11PM
Subject: Re: [CP2K:2919] resp charges and excited states

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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