[CP2K:2916] resp charges and excited states

hut... at pci.uzh.ch hut... at pci.uzh.ch
Thu Nov 11 07:44:20 UTC 2010


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.


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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