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

[hut... at chem.uzh.ch]

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
---------------------------------------------------------------

-----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  
  -- 
 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com.
 To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/db79073f-4f9d-4552-a7d2-678790b7295do%40googlegroups.com.