Setting up atomic excited states that skip over the lowest unoccupied orbital of a given l

[Benjamin Kincaid]

Hello,

How does one setup an atomic excited state that skips over lower n orbitals in favor of their higher n counterparts. For example if I were writing states for Na and wanted to write the excited state [Ne]4s1 how do you specify that. I normally use OCC and CLOSED, but have tried using OPEN after specifying the order of orbitals in the Ag symmetry with the SYM keyword to try to force the 4th orbital in Ag to be occupied. I have even tried doing multiscf to get access to the RESTRICT keyword so I can insure that the 3rd orbital in Ag has no electron in it and the 4th does. This last case seemed to work when looking at the orbital print out; however, the energy is identical to that of the groundstate when comparing to find the gap.

How does one properly do this calculation in Molpro? While these states often are not necessary for my work, it would be nice to understand how to configure them.

Thanks in advance,
Ben Kincaid