[molpro-user] Orbital energies in HF
prayerz at yahoo.com
Sun Oct 18 15:28:34 BST 2009
Pls how do I obtain the Hartree-Fock orbital energies from a MOLPRO calculation. I tried using the orbprint directive but I do not understand what the columns mean:
Orb Occ Energy Couls-En Coefficients
Also, when I tried the simple case of the H atom, I could only get out the groundstate energy (-0.5 Eh). How would I get the other -0.5/n^2 energy levels and their corresponding orbitals?
Thanks in advance for any suggestion.
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