Re: [Jmol-developers] Error reading UHF GAMESS output...

[René K. <rka...@ri...>]

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...@uw...>  
> 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...@uw...
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> 920-424-1326
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>
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> -- 
> Robert M. Hanson
> Professor of Chemistry
> St. Olaf College
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>
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>
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