[molpro-user] calculation of electronic kinetic energy and potential energy for a molecule.
ankuriiserm at gmail.com
Mon Dec 8 12:00:52 GMT 2014
Dear MOLPRO forum,
I have an input file to calculate total electronic energy (including
internuclear repulsion) for a certain molecule at different geometries
where I am varying a single parameter of the molecule to get different
geometries. The input is as follows,
Now, instead of calculating total energy, I would like to calculate kinetic
and potential energy separately and print them in the form of a table. I
have tried using 'ekin' for kinetic energy and 'pot' for potential energy
in place of 'energy' but that is not working. Maybe some additional/correct
keyword is needed in the input file. Please help. Thanks in advance.
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