Hi Bob,

Since the calculation is restricted the alpha and beta orbitals are exactly the same. Only for restricted open shell or unrestricted calculations are their differences only in the singly occupied (and virtual) orbitals for the former and for the latter all alphas and betas can be (and usually are) different.

I haven't checked the code, but I think I am collecting in the 'Alpha MOs, Restricted' line the latter word to find out whether it was really restricted, in which case I am not even looking for the betas: therefor 1 set of only alpha orbitals.

I hope that helps.

René

On Aug 19, 2010, at 12:28 PM, Robert Hanson wrote:

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 <rkanters@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 <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.

Jonathan
                        Dr. Jonathan H. Gutow
Chemistry Department                                gutow@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
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