Spectral data

Hello all,

I am quite new to Avagadro and relatively new to this type of software.
So please excuse if I’m asking the entirely obvious.

Firstly, I am intrigued that Avagadro has the capacity to display spectral
data. If I have a sample molecule open, and then go to this option it
always tells me that there is “no data”. What am I missing? Is there
some data-generation step which I should take? Or can it only display
data generated from an ‘external’ program?

I am also interested to know if there are any users who have explored the
use of this type of software within (senior) high school classes?

Thanks,


Paul Chandler

Hi,

Apologies for the delayed reply. I have been on vacation and spent several days digging out of piled-up tasks.

What am I missing? Is there
some data-generation step which I should take? Or can it only display
data generated from an ‘external’ program?

Yes, and yes. Currently, Avogadro has many features for reading electronic structure calculations. So for example, users can use Gaussian to compute NMR or UV/Vis or IR spectral data. One can also open external spectral files (e.g., from experiment) and compare them.

Unfortunately, there are not many open 'net-based spectral databases. We would definitely be open to adding interfaces to any that exist.

I am also interested to know if there are any users who have explored the
use of this type of software within (senior) high school classes?

I don’t think so. I would be generally interested in education uses of Avogadro on the pre-university level.

Hope that helps,
-Geoff


Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geoff.hutchison@gmail.com
web: http://hutchison.chem.pitt.edu/