BITNET mail follows
Role of basis functions and symmetry.
I am not sure I understand the question, but here are some factors
to consider. First the make up of virtual orbitals is determined by
two requirements. They must be orthogonal to the occupied orbitals
and to each other.If you add extra functions which have a different
symmetry than the ones already present they could apear;above,inbetween
or below the valence or antibonding manifold. If you add lots of very
diffuse functions they will probably be above the antibonding mos . then
they will depress those of the same symmetry and leave the others alone.
If you have a molecule with low lying RYDBERG states these are
usually described by adding suitable diffuse functions which will
then be beloww the antibonding valence manifold. Then if they mix
much then because of orthogonality they will push up the valence virtual
orbitals of the same symmetry.
The only way to really tell is to look at the LCAO make up of your
virtual MO, particularly if you have a basis set which describes
states, they could be anywhere! John E. BLOOR(PA13808 AT UTKVM1)