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
