Matt's suggestion is excellent. Definitely the preferred method. Half way
through my reply I switched from
jmolApplet0._applet.viewer.ms.getAuxiliaryInfo(6)
to
jmolApplet0._applet.viewer.ms.am[6].auxiliaryInfo
Both work, but Matt's suggestion is better. Thank you, Matt!
On Sat, Oct 22, 2016 at 9:41 PM, Kubasik, Matthew A. <mkuba...@fairfield.edu
> wrote:
> 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”)
>
> yes
> 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.
>
> That is true. I've tried to standardize it to some extent, but these
readers -- some of our oldest code -- were written by different people (or
by me at different times), and particularly in the model name business and
what is reported upon loading, there are some differences.
Bob
On Sat, Oct 22, 2016 at 9:41 PM, Kubasik, Matthew A. <mkuba...@fairfield.edu
> wrote:
> 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
>
>
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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