Re: [Avogadro-Discuss] cube files

[Marcus D. H. <mar...@ki...>]

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 certainly interested in finding useful open
datasets (I realize this might be useful for teaching if their terms
are acceptable to whoever is teaching).

Marcus

On Mon, Sep 30, 2013 at 7:23 AM, Noel O'Boyle <bao...@gm...> wrote:
> 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 <ge...@pi...> wrote:
>>> 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 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 1,000 or 10,000 molecules for teaching use .. I think the University of Pittsburgh will gladly donate the CPU time using MOPAC and/or NWChem.
>>
>> So my big question (to the community).. how do we generate such a list and/or take genuine requests?
>>
>> Cheers,
>> -Geoff
>>
>> ---
>> Prof. Geoffrey Hutchison
>> Department of Chemistry
>> University of Pittsburgh
>> tel: (412) 648-0492
>> email: ge...@pi...
>> web: http://hutchison.chem.pitt.edu/
>>
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