I believe that that is different than what is done in the qchem reader where both sets of orbitals are read by default. At least that is the way I initially implemented it. The tricky part with that is that the number of MOs is doubled and you have to know what the number of the highest alpha one is to say which MO you want to show for the betas (unless you use the popup where the energies may help).
Would it make sense to have a separate list of beta MOs 'parallel' to the alpha ones and use for the restricted cases (or cases where the output only provides one set of orbitals) as the default set of orbitals. That way you could ask for the 3rd beta MO using 3 is the MO index?
Just a thought.
On Aug 19, 2010, at 9:31 AM, Robert Hanson wrote:
I just updated the GAMESS reader so that it would work with files that include a line "LZ VALUES..." just after the alpha set, and I noticed that as well. Yes, it was deliberately set that way --- that beta orbitals are not read by default. To read the BETA orbitals, use
load "xxxxx.out" filter "BETA"
probably needs documentation....
Will that do?
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900