[molpro-user] Setting the energy put,xyz writes to the xyz file
tiborgyri at gmail.com
Fri Nov 3 14:55:18 CET 2017
Dear Molpro users,
is there any way to change the energy value written by put,xyz?
I am running composite energy calculations, and for purposes of interfacing
with other programs, being able to write the composite energy to an xyz
file would be highly desirable.
I have tried setting the ENERGY variable to the composite energy, but
put,xyz seems to ignore that, and use some other variable.
University of Szeged
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Molpro-user