Jamie wrote: > Attached are the files that I used to confirm this bug with JMOL. They > are simple geometry optimizations of a water molecule. Included are the > output and input files for Gaussian98. > > H2O.in - Input excluding the NoSymm command > H2O.out - Output excluding the NoSymm command > > H2O_NoSymm.in - Input including the NoSymm command > H2O_NoSymm.out - Output including the NoSymm command
Thanks for sending these. > JMol does not appear to have any problems processing the output file > H2O.out, but cannot open the NoSymm version. Comparing these two output > files show a different format for reporting the Cartesian coordinates for > the molecule, and I think this must be where the problem is, although I > have no idea how JMol searches a file for the coordinate set. You are correct. Jmol currently looks for the heading 'Standard orientation:' Gaussian 94 is different from Gaussian 98, but they both start with this heading. This heading is not present in the NoSymm version. In fact ... I need your help ... I cannot find the coordinates either ... you would be shocked to learn to know how little I know about these files ... or, for that matter, how little I know about chemistry :-) Q: In 25 words or less, what does NoSymm mean? Q: Where are the cartesian coordinates in the file H2O_NoSymm.out which you sent me? The equivalent of the 'Standard orientation:'? Miguel ------------------------------------------------------- This SF.Net email is sponsored by: SourceForge.net Broadband Sign-up now for SourceForge Broadband and get the fastest 6.0/768 connection for only $19.95/mo for the first 3 months! http://ads.osdn.com/?ad_id=2562&alloc_id=6184&op=click _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
