You could code it in yourself, but it will take some effort.
src/driver/opt_drv.F line 2631, geom_print_xyz is what prints the xyz file. Replacing
if (.not. geom_print_xyz(geom, 88)
with
if (.not. mol_geom_print_xyz(geom, 88, energy)
should do it. Recompile, relink, and you should be good to go.
Bert
Quote:Mramirez Mar 7th 10:01 amHi everyone! I'm using NWChem for some months now. I'm doing a structure optimization, and each step of the optimization it's saved in .xyz files. All it's running really smooth, however I would like to have the energy in each step, in the comment line on the .xyz file. It's anyway to do this?? Thanks in advance! |