[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
Hi
yes, it is possible see the regtest-tddfpt-X directories for
examples. The usual warnings for TDDFT and periodic systems
apply
The important input section is
&FORCE_EVAL
&PROPERTIES
&TDDFPT
regards
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
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-----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?
Hello,
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?
Thanks,
Dave
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