Moenergies
From cclib
moenergies is a list of rank 1 arrays containing the molecular orbital energies in eV. The list is of length 1 for restricted calculations, but length 2 for unrestricted calculations.
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Notes
- GAMESS-UK - need to use FORMAT HIGH if you want information on all of the eigenvalues to be available (see the manual for more information).
- Jaguar - the first ten virtual orbitals are printed by default; in order to print more of them, use the ipvirt keyword in the input file, with ipvirt=-1 printing all virtual orbitals (see the manual for more information).
