I think part of the problem was that with some of the really high level
calculations there can be hundreds of alpha and beta orbitals. The
filterMO() method is in MOReader, so it is common to any file implementing
NBOs, Gamess, Gaussian, Jaguar, QChem, GenNBO, and Psi. That's what picks up
on the filter "BETA" business. As for QChem, it's not set up to recognize
alpha/beta mixes yet.
Rene, in benzene-B3LYP-631Gd.out (data files) can you explain to me how
these sections match up?
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
benzene RB3LYP/6-31G*
$end
...
$rem
jobtype OPT
exchange B3LYP
basis 6-31G*
unrestricted FALSE
print_general_basis TRUE
print_orbitals TRUE
$end
...
Alpha MOs, Restricted
-- Occupied --
-10.188 -10.188 -10.188 -10.187 -10.187 -10.187 -0.846 -0.740
1 A1g 1 E1u 1 E1u 1 E2g 1 E2g 1 B1u 2 A1g 2
E1u
-0.740 -0.597 -0.597 -0.519 -0.459 -0.438 -0.417 -0.417
2 E1u 2 E2g 2 E2g 3 A1g 2 B1u 1 B2u 3 E1u 3
E1u
-0.359 -0.340 -0.340 -0.246 -0.246
1 A2u 3 E2g 3 E2g 1 E1g 1
E1g
-- Virtual --
0.004 0.004 0.091 0.145 0.145 0.164 0.182 0.182
1 E2u 1 E2u 4 A1g 4 E1u 4 E1u 1 B2g 4 E2g 4
E2g
....
Beta MOs, Restricted
-- Occupied --
-10.188 -10.188 -10.188 -10.187 -10.187 -10.187 -0.846 -0.740
1 A1g 1 E1u 1 E1u 1 E2g 1 E2g 1 B1u 2 A1g 2
E1u
-0.740 -0.597 -0.597 -0.519 -0.459 -0.438 -0.417 -0.417
2 E1u 2 E2g 2 E2g 3 A1g 2 B1u 1 B2u 3 E1u 3
E1u
-0.359 -0.340 -0.340 -0.246 -0.246
1 A2u 3 E2g 3 E2g 1 E1g 1
E1g
-- Virtual --
0.004 0.004 0.091 0.145 0.145 0.164 0.182 0.182
1 E2u 1 E2u 4 A1g 4 E1u 4 E1u 1 B2g 4 E2g 4
E2g
...
RESTRICTED (RHF) MOLECULAR ORBITAL COEFFICIENTS
1 2 3 4 5 6
eigenvalues: -10.188 -10.188 -10.188 -10.187 -10.187
-10.187
7 8 9 10 11 12
eigenvalues: -0.846 -0.740 -0.740 -0.597 -0.597
-0.519
13 14 15 16 17 18
eigenvalues: -0.459 -0.438 -0.417 -0.417 -0.359
-0.340
19 20 21 22 23 24
eigenvalues: -0.340 -0.246 -0.246 0.004 0.004
0.091
25 26
eigenvalues: 0.145 0.145
Why just 26 orbitals? Are they "alpha" or "beta"?
2010/8/19 René Kanters <rkant...@richmond.edu>
> 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 <gu...@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.
>>
>> Jonathan
>> Dr. Jonathan H. Gutow
>> Chemistry Department gu...@uwosh.edu
>> 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
> <ATT00001..txt><ATT00002..txt>
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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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