Mark, One other thing. You wrote that "when you load the model it prints all the vibrational energies out”.
But here’s the thing…I think that, technically, the “names” of the models containing vibrations are printed, i.e., what you would get from x = getproperty("modelinfo.models.name”) The file reader seems to be set up to name the models containing vibrational modes according to the energy of the vibration. To get vibrational energies in cm^-1, use getproperty(“modelinfo.models.modelproperties.Frequency”) To get only the value of the energy, use getproperty(“modelinfo.models.modelproperties.FreqValue”) The Gaussian file reader seems to be coded to print model numbers with the model name/frequency value, while the GAMESS reader seems not to. These seem to be arbitrary decisions of the authors of the file reading code. Matt Kubasik ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, SlashDot.org! http://sdm.link/slashdot _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users