Can I use a functional for a QSite calculation that is not available from the Method option menu?

You can use alternative functionals provided that you are not using frozen-orbital cuts for the QM/MM boundary. To choose a different functional, add a dftname setting to the QM Options text box in the QM Settings tab.

If you want to customize a functional, you can do so by writing out and then editing the input file, to add the keywords that define the custom functional. You must then run the QSite calculation from the command line, with the qsite command — see the QSite User Manual for details.

Back to Search Results