[molpro-user] regarding potential energy operator (POT)

Ankur Kumar Gupta ms10056 at iisermohali.ac.in
Wed Dec 24 16:50:00 GMT 2014

Dear Molpro users,

If we consider a general Hamiltonian of a molecule, potential energy
includes internuclear repulsion, inter-electronic repulsion and
electron-nuclei attraction terms. I would like to know which of these
terms are included/excluded from the POT operator used in molpro. And also
if there is a way (better than (total electronic energy-electronic kinetic
energy(ekin))) to calculate the potential energy including all these three
Thank you.

Ankur Kumar Gupta
IISER Mohali, India

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