Hello,<div><br></div><div>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?</div><div><br></div><div>This method uses RUN_TYPE ENERGY</div><div><a href="https://github.com/cp2k/cp2k/tree/188010d3feada5e8dc47c3a92ea39282ad338499">cp2k</a>/<a href="https://github.com/cp2k/cp2k/tree/188010d3feada5e8dc47c3a92ea39282ad338499/tests">tests</a>/<a href="https://github.com/cp2k/cp2k/tree/188010d3feada5e8dc47c3a92ea39282ad338499/tests/QS">QS</a>/<a href="https://github.com/cp2k/cp2k/tree/188010d3feada5e8dc47c3a92ea39282ad338499/tests/QS/regtest-tddfpt-stda">regtest-tddfpt-stda</a>/<strong>CH2O_tddfpt_stda-xtb-s.inp</strong> </div><div> <br></div><div>This method uses RUN_TYPE ELECTRONIG_SPECTRA</div><div><a href="https://github.com/cp2k/cp2k/tree/de072c616dc2881e8acf93ac50799f4d3861c806">cp2k</a>/<a href="https://github.com/cp2k/cp2k/tree/de072c616dc2881e8acf93ac50799f4d3861c806/tests">tests</a>/<a href="https://github.com/cp2k/cp2k/tree/de072c616dc2881e8acf93ac50799f4d3861c806/tests/QS">QS</a>/<a href="https://github.com/cp2k/cp2k/tree/de072c616dc2881e8acf93ac50799f4d3861c806/tests/QS/regtest-libxc">regtest-libxc</a>/<strong>H2O_pbe_libxc_tddfpt-t_uks.inp</strong> </div><div><br></div><div>Thanks for the help.</div><div>Stacey <br></div>