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
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
