TZVPyou get, e.g.:
ORBITAL SYMMETRY ENERGY SHELL CUMULATED CL.SHL OCC. OP.SHL OCC. (SHELL) TYPE DEGENERACY SHELL DEG. PER ORBITAL PER ORBITAL 1 1a1 -15.63244 2 2 0.0000 0.0000 2 2a1 -0.99808 2 4 0.0000 0.0000 3 1e -0.64406 4 8 0.0000 0.0000 4 3a1 -0.57085 2 10 0.0000 0.0000 5 2e 0.30375 4 14 0.0000 0.0000 6 4a1 0.87046 2 16 0.0000 0.0000 TO CONTINUE, ENTER <return>
s. list is a list of shell indices like
o n(where n is the index of the p-shell) and an occupation of 5/3 per MO. You may enter the occupation numbers as simple integers or as integer fractions, e.g.
1for the s-occupation in sodium,
5/3for the p-occupation in fluorine.
*will not bring you back to the occupation numbers menu, but will terminate the whole occupation number and start vector section and will bring you to the last main menu, which is described in Section 4.4. If you want to leave this menu without assigning all electrons in your molecule to shells, define will issue a warning and suggest to continue defining occupation numbers. You can ignore this warning, if you do not want to assign all electrons.
fwill give you some information about the commands in this menu.