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.
René
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?
Bob
On Thu, Aug 19, 2010 at 7:41 AM, Jonathan Gutow <[email protected]>
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.
Jonathan
Dr. Jonathan H. Gutow
Chemistry Department [email protected]
UW-Oshkosh Office:
920-424-1326
800 Algoma Boulevard FAX:920-424-2042
Oshkosh, WI 54901
http://www.uwosh.edu/facstaff/gutow
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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
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
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