[CP2K-user] [CP2K:13736] TDDFT on periodic system - Is it possible?

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Aug 10 11:39:40 UTC 2020


yes, it is possible see the regtest-tddfpt-X directories for
examples. The usual warnings for TDDFT and periodic systems

The important input section is


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "MD Simulation" 
Sent by: cp... at googlegroups.com
Date: 08/07/2020 01:09PM
Subject: [CP2K:13736] TDDFT on periodic system - Is it possible?


I have a polymer in a a periodic cell.  I would like to calculate the UV-Vis using TDDFT.  Is that possible in CP2K 7.0?  If so, what commands should I be looking at?

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