[CP2K-user] [CP2K:13958] Proper way to compute UV-Vis - Properties or TDDFPT?

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

Hi

RUN_TYPE ELECTRONIC_SPECTRA will execute the old TDDFT code.
The new code, that will be further developed in the future is
accessed by

RUN_TYPE ENERGY (or other)
--> &PROPERTIES

The old code has some features not yet present in the new version.
On the other hand, the new code can handle hybrid functionals and
has other new features not present in the old code.

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: "mdsi... at gmail.com" 
Sent by: cp... at googlegroups.com
Date: 09/23/2020 06:37PM
Subject: [CP2K:13958] Proper way to compute UV-Vis - Properties or TDDFPT?

Hello,

I would like to calculate the UV-Vis spectrum of water (I'm playing right now). I've found two different methods.  One method uses the RUN_TYPE energy with a TDDFPT section in the PROPERTIES set in the FORCE_EVAL section.  The next method uses RUN_TYPE ELECTRONIC_SPECTRA and sets a TDDFPT section in the DFT section.  What's the correct way to do TDDFT?  Also, what's the difference in these two methods?

This method uses RUN_TYPE ENERGY
cp2k/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-xtb-s.inp 
 
This method uses RUN_TYPE ELECTRONIG_SPECTRA
cp2k/tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp 

Thanks for the help.
Stacey 
  
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