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Re: [Jmol-developers] BCCE Workshop - Advanced Jmol / bug report
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From: Jonathan G. <gu...@uw...> - 2010-08-18 21:48:46
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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...@uw...] > Sent: Wednesday, August 18, 2010 4:05 PM > To: jmo...@li... > 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 >>> GWh...@nc... >>> >>> <WGoutput.zip> >> >> Dr. Jonathan H. Gutow >> Chemistry Department gu...@uw... >> 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 >> Jmo...@li... >> https://lists.sourceforge.net/lists/listinfo/jmol-developers > > Dr. Jonathan H. Gutow > Chemistry Department gu...@uw... > 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...@uw... UW-Oshkosh Office: 920-424-1326 800 Algoma Boulevard FAX:920-424-2042 Oshkosh, WI 54901 http://www.uwosh.edu/facstaff/gutow |