Nmo
From cclib
The nmo attribute gives the number of molecular orbitals in the calculation. It is an integer and is typically equal to nbasis, but may be less than this if a linear dependency was identified between the basis functions.
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Commands to get information on all orbitals
- GAMESS-UK only usually prints information on the 5 lowest virtual orbitals. "FORMAT HIGH" should make it do this for all of the orbitals, although GAMESS-UK 7.0 has a bug that means that this only works for restricted calculations.
- 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).
