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

[Tibor Győri]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20171103/cb2c7bf9/attachment.html>