[CP2K:4547] Does CP2K still support TDDFT module ?

hut... at pci.uzh.ch hut... at pci.uzh.ch
Mon Aug 12 09:26:22 UTC 2013


the situation is still the same. The TDDFT module is not
actively maintained. Transition moments are missing.
The basic properties should still work.


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: Sharma SRK Chaitanya Yamijala 
Sent by: cp... at googlegroups.com
Date: 08/12/2013 10:15AM
Subject: [CP2K:4547] Does CP2K still support TDDFT module ?

Dear CP2K users/developers,

I would like to use CP2K for calculating the excited state spectra (both UV-VIS and PL) within TDA approximation or even with full-TDDFT for some organic molecules containing metal atoms. I found that (from some of the previous posts like https://groups.google.com/forum/#!topic/cp2k/ipYUlpu96gA ) CP2K is not supporting this module any more. But, as the post is very old (year 2009), I would like to know whether there is any revision in the implementation of TDDFT in CP2K or not? Also, if it is possible, please shed some light on whether any care should be taken in using this module. 

Thanking you for your time and help,
Chaitanya Sharma.  
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