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

[MD Simulation]

Prof. Hutter,

I've never ran periodic TDDFT calculations, only gas phase.  Are you able 
to give a little more information on "usual warnings"?

Thanks,
Dave

On Monday, August 10, 2020 at 7:39:50 AM UTC-4, jgh wrote:
>
> 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: h... at chem.uzh.ch 
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> Winterthurerstrasse 190 
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> -----c... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <c... at googlegroups.com <javascript:>> 
> From: "MD Simulation" 
> Sent by: c... at googlegroups.com <javascript:> 
> 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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