|Posted on Wednesday, October 05, 2016 - 1:30 am: |
Geometry optimization using the latest version of MOPAC2016 requires the keyword FLEPO (full energy print out) in order for WebMO to display the energy vs optimization cycle graph. Without the FLEPO keyware, this version of MOPAC2016 prints only a summary table of energies, which is not parsed by WebMO. Adding the keyword to the MOPAC Geometry Optimization template fixes the plot for version 16.276L. Also, this does not break the plot for earlier versions such as 16.043L, which dates from February 2016.