[molpro-user] Setting the energy put,xyz writes to the xyz file

Tibor Győri 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.

Tibor Győri
MSc student
University of Szeged
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