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?


On Thu, Aug 19, 2010 at 7:41 AM, Jonathan Gutow <gutow@uwosh.edu> wrote:
It appears we have more problems than just the slight change in file format...At some point we changed things so that in UHF files (even the old format) the beta set of orbitals is not read.  I guess I haven't checked this in about 6-8 months.  Bob, I may need you to help me on this.

                        Dr. Jonathan H. Gutow
Chemistry Department                                gutow@uwosh.edu
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Robert M. Hanson
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St. Olaf College
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phone: 507-786-3107

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