[molpro-user] Orbital energies in HF

Omololu 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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