As a teacher of high school chemistry, I would like to be able to show
students the molecular orbitals of various molecules using Avogadro
rendered with POV-Ray, which has some stunning effects. I do not have
access to Gaussian sofware and wonder if there are open source cube
files for common m
On 09/29/2013 06:42 PM, Tim wrote:
> As a teacher of high school chemistry, I would like to be able to show
> students the molecular orbitals of various molecules using Avogadro
> rendered with POV-Ray, which has some stunning effects. I do not have
> access to Gaussian sofware and wonder if the
> if there are open source cube files for common molecules?
I echo the suggestion of NWChem. OpenMOPAC is also available free to academic
users, which I believe applies to high school teachers. (http://openmopac.net/)
As for the "common molecules" question. I've been thinking hard about this
ex
Might I suggest the CSD teaching set?
http://www.ccdc.cam.ac.uk/Solutions/FreeSoftware/Pages/CSDTeachingDatabase.aspx
This would save a lot of legwork, and I imagine they would be happy to
have the added value.
- Noel
On 30 September 2013 04:36, Geoffrey Hutchison wrote:
>> if there are open so
Do you know if the full data set can be downloaded, and what license
they applied to the data? It looks like it could be a useful data set,
but from the site I didn't see clear licensing or a data download
link. We are working on a demo with Avogadro, web services, and
chemical data and I am certai
Thanks for the feedback everyone. This gives me a lot of information to
get me started. If I could find open source files, with the data already
generated, it would save a lot of donkey work. I can't actually work out
how to download the CSD teaching set, but it sounds like it might fit
the bil
On 30/09/13 04:36, Geoffrey Hutchison wrote:
> As for the "common molecules" question. I've been thinking hard about
> this exact problem for some time. Let's just say the biggest problem
> is generating a list of common molecules. If people would like to
> suggest how to come up with say 100 or
