From: René K. <rka...@ri...> - 2009-06-18 22:02:58
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Hi Jonathan, It sounds like you should make sure to initially only read the MOs for a particular atomset, associate that with the atomset, and then read a new atomset and create a *new* moData table. That way each atomset that has a set of orbitals with it will get its own set. See for instance the qchem reader. I hope this helps. René On Jun 18, 2009, at 4:02 PM, Jonathan Gutow wrote: > I've found where in the GAMESS readers the MOs from the different > atomsets (frames) are loaded into only one orbital data structure. > I'm still not clear how we are associating these orbitals with a > particular atomset. Is it simply that we have an moData entry in the > auxiliary info? If so shouldn't this also have something that tells > which range of orbitals is associated with each atomset? If I can > figure that out, I think I can safely fix the problem. We need a > different set of orbitals for each atom set. > > Thanks, > Jonathan > > 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/faculty_staff/gutow/ > > > > > > ------------------------------------------------------------------------------ > Crystal Reports - New Free Runtime and 30 Day Trial > Check out the new simplified licensing option that enables unlimited > royalty-free distribution of the report engine for externally facing > server and web deployment. > http://p.sf.net/sfu/businessobjects > _______________________________________________ > Jmol-developers mailing list > Jmo...@li... > https://lists.sourceforge.net/lists/listinfo/jmol-developers |