difference between dft energy and dft optimize

Gets Around

12:25:59 AM PDT - Tue, Jun 16th 2015
Hi. I was recently trying to find out how Nwchem code treats these two distinct commands: 1. dft energy 2. dft optimize. Say, if I pass a command with dft energy then does this code performs optimization first and then calculates energy or simply calculates energy based on the given coordinates ? A little insight on the calculative approach of Nwchem on this concerned matter would be highly appreciated. Thank you.

Forum Regular

8:43:19 AM PDT - Tue, Jun 16th 2015
task dft energy will compute the energy at the given geometry task dft optimize will optimize the geometry of the molecule. See http://nwchemgit.github.io/index.php/Release65:Top-level#TASK for more details Best, Sean