Bob,
Thanks. You understand those readers better than I do. I'll take a
peek and see if my solution was anything like yours.
Jonathan
On Aug 19, 2010, at 8:33 AM, Robert Hanson wrote:
> done. I think this got included in 12.0.7 and 12.1.5
>
> On Wed, Aug 18, 2010 at 4:48 PM, Jonathan Gutow <gutow@...>
> wrote:
> We'll figure it out. I need to get my copy up and running again an
> verify that that is now the consistent output format.
> On Aug 18, 2010, at 3:17 PM, Whitwell, George wrote:
>
> > I can't imagine that it is. The input file is about as simple as
> it could be.
> > The same line and row of hyphens appears in the acceptable file,
> although preceded by different info:
> >
> > UHF=================== OUTPUT
> > -----------------
> > DENSITY CONVERGED
> > -----------------
> >
> > FINAL UHF ENERGY IS -107.5006542361 AFTER 6 ITERATIONS
> >
> > --------------------
> > SPIN SZ = 0.000
> > S-SQUARED = 0.000
> > --------------------
> >
> > LZ VALUE ANALYSIS FOR THE MOS
> > ----------------------------------------
> >
> > RHF===================OUTPUT
> > -----------------
> > DENSITY CONVERGED
> > -----------------
> > TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/
> ITER)
> > TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/
> ITER)
> >
> > FINAL RHF ENERGY IS -107.5006542361 AFTER 6 ITERATIONS
> >
> > LZ VALUE ANALYSIS FOR THE MOS
> > ----------------------------------------
> >
> > Could the intervening stuff be offending your reader?
> >
> >
> > -----Original Message-----
> > From: Jonathan Gutow [mailto:gutow@...]
> > Sent: Wednesday, August 18, 2010 4:05 PM
> > To: jmol-developers@...
> > Cc: Whitwell, George
> > Subject: Re: [Jmol-developers] BCCE Workshop - Advanced Jmol / bug
> report
> >
> > It seems to be coughing on the following line...
> >
> > LZ VALUE ANALYSIS FOR THE MOS
> > ----------------------------------------
> > I'm not sure what this is. It relates to something called the LZ
> degeneracy tolerance. I don't see it in UHF calculation I've done
> using GAMESS-US.
> >
> > George is this a special setting?
> >
> > Jonathan
> > On Aug 18, 2010, at 2:40 PM, Jonathan Gutow wrote:
> >
> >> It definitely doesn't work...This will take a little
> tracing...I've certainly loaded unrestricted calculations before.
> Thanks for spotting this.
> >> Jonathan
> >> On Aug 18, 2010, at 1:52 PM, Whitwell, George wrote:
> >>
> >>> Bob et al,
> >>> I greatly enjoyed the workshop and am on my way to including
> Jmol in my teaching materials. I'll let you know if anything
> special pops out.
> >>>
> >>> I mentioned to Jonathan a problem I found reading GAMESS output
> files. If I use SCFTYP=UHF, Jmol chokes on the output. I've
> attached example files.
> >>>
> >>> Thanks,
> >>> George
> >>>
> >>> Dr. George E. Whitwell
> >>> Assistant Professor - Chemistry
> >>> North Carolina Wesleyan College
> >>> Rocky Mount, NC
> >>> (252) 985-5159
> >>> GWhitwell@...
> >>>
> >>> <WGoutput.zip>
> >>
> >> Dr. Jonathan H. Gutow
> >> Chemistry Department gutow@...
> >> 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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> >
> > Dr. Jonathan H. Gutow
> > Chemistry Department gutow@...
> > UW-Oshkosh Office:
> 920-424-1326
> > 800 Algoma Boulevard FAX:920-424-2042
> > Oshkosh, WI 54901
> > http://www.uwosh.edu/facstaff/gutow
> >
> >
>
> Dr. Jonathan H. Gutow
> Chemistry Department gutow@...
> 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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Dr. Jonathan H. Gutow
Chemistry Department gutow@...
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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