Should be fixed. On Wed, Aug 18, 2010 at 7:46 PM, Jonathan Gutow <gu...@uwosh.edu> wrote:
> I got the latest version up and running. There definitely has been a > change in file format...It may just be for UHF on linear molecules. I'll > generate an additional set of test files to check this. > > Jonathan > On Aug 18, 2010, at 4:48 PM, Jonathan 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:gu...@uwosh.edu] > >> Sent: Wednesday, August 18, 2010 4:05 PM > >> To: jmol-developers@lists.sourceforge.net > >> 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 > >>>> gwhitw...@ncwc.edu > >>>> > >>>> <WGoutput.zip> > >>> > >>> 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 > >>> > >>> > ------------------------------------------------------------------------------ > >>> This SF.net email is sponsored by > >>> > >>> Make an app they can't live without > >>> Enter the BlackBerry Developer Challenge > >>> http://p.sf.net/sfu/RIM-dev2dev > >>> _______________________________________________ > >>> Jmol-developers mailing list > >>> Jmol-developers@lists.sourceforge.net > >>> https://lists.sourceforge.net/lists/listinfo/jmol-developers > >> > >> 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 > >> > >> > > > > 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 > > > > > > > ------------------------------------------------------------------------------ > > This SF.net email is sponsored by > > > > Make an app they can't live without > > Enter the BlackBerry Developer Challenge > > http://p.sf.net/sfu/RIM-dev2dev > > _______________________________________________ > > Jmol-developers mailing list > > Jmol-developers@lists.sourceforge.net > > https://lists.sourceforge.net/lists/listinfo/jmol-developers > > 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 > > > > ------------------------------------------------------------------------------ > This SF.net email is sponsored by > > Make an app they can't live without > Enter the BlackBerry Developer Challenge > http://p.sf.net/sfu/RIM-dev2dev > _______________________________________________ > Jmol-developers mailing list > Jmol-developers@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/jmol-developers > -- 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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