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

[mdsi...@gmail.com]

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 
<https://github.com/cp2k/cp2k/tree/188010d3feada5e8dc47c3a92ea39282ad338499>
/tests 
<https://github.com/cp2k/cp2k/tree/188010d3feada5e8dc47c3a92ea39282ad338499/tests>
/QS 
<https://github.com/cp2k/cp2k/tree/188010d3feada5e8dc47c3a92ea39282ad338499/tests/QS>
/regtest-tddfpt-stda 
<https://github.com/cp2k/cp2k/tree/188010d3feada5e8dc47c3a92ea39282ad338499/tests/QS/regtest-tddfpt-stda>
/*CH2O_tddfpt_stda-xtb-s.inp* 
 
This method uses RUN_TYPE ELECTRONIG_SPECTRA
cp2k 
<https://github.com/cp2k/cp2k/tree/de072c616dc2881e8acf93ac50799f4d3861c806>
/tests 
<https://github.com/cp2k/cp2k/tree/de072c616dc2881e8acf93ac50799f4d3861c806/tests>
/QS 
<https://github.com/cp2k/cp2k/tree/de072c616dc2881e8acf93ac50799f4d3861c806/tests/QS>
/regtest-libxc 
<https://github.com/cp2k/cp2k/tree/de072c616dc2881e8acf93ac50799f4d3861c806/tests/QS/regtest-libxc>
/*H2O_pbe_libxc_tddfpt-t_uks.inp* 

Thanks for the help.
Stacey 
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