From: Miguel <mi...@jm...> - 2004-10-22 23:08:56
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> You have working hard here. I am starting to feel guilty being involved= > in bringing all this on... Jmol *is* my job :-) >> Also, I observe that the Gaussian files can have more than one >> refinement. >> All are labeled 'Standard orientation:' ... What is a small amount of >> distinguishing information that we could use to give them unique names= ? > > I hope to put some effort in assigning atomSetNames in the NWChemReader= > (to start with) on the weekend. OK > I am not sure what you mean with more than one refinement in the > Gaussian files. load samples/gaussian/g98.out show models you will see 5 or 6 models that say 'Standard orientation:' > I assume your refer to different steps in the geometry > optimization. In that case the geometries, and therefor the energies, > should be (slightly) different. So I would pick the energy as the > distinguishing information. This is one of your jobs ... fix the GaussianReader so that you capture the energy and append it to 'Standard orientation:'. Or, name them whatever you think is appropriate. Miguel |