[CP2K:3650] optical spectra

hut... at pci.uzh.ch hut... at pci.uzh.ch
Fri Dec 2 10:20:06 CET 2011


Hi

yes it is possible. You can either use the Real-Time propagation
method and then use Fourier transforms or the Linear response
module of TDDFT. However, both approaches need expert knowledge
of the underlying theory and the options in the code. There
are also some restrictions, like that the intensity calculation 
in the LR-TDDFT code is not available.

regards

Juerg 

--------------------------------------------------------------
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: cp2k <cp... at googlegroups.com>
From: LS 
Sent by: cp... at googlegroups.com
Date: 12/01/2011 11:49PM
Subject: [CP2K:3650] optical spectra

Hi,

I would like to know if it is possible to calculate an optical
absorption spectrum within cp2k.

Thanks in advance,
Best
LS

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