Many of you may know about the PubChemQC. Maybe not.
This year, we added support to find molecules in the Pitt Quantum Repository
(https://pqr.pitt.edu/ <https://pqr.pitt.edu/>) - which are pre-optimized at
the PM7 level.
The PubChemQC project has an ambitious goal - to calculate all PubChem
molecules at the B3LYP/6-31G(d) level, including many TDDFT spectra.
We should now be able to get the GAMESS-US output files - particularly geometry
from them via web API.
-Geoff
> Begin forwarded message:
>
> From: NakataMaho <[email protected]>
> Subject: Re: PubChem QC in Avogadro
> Date: July 24, 2017 at 10:57:14 PM EDT
> To: [email protected]
> Cc: [email protected], [email protected]
>
> Dear Prof. Geoffrey Hutchison,
>
> We have launched "Public Computational Chemistry Database Project"
> http://pccdb.org/ in 2017/7/18,
> and now we have an answer to following request.
>
>>> I'm curious if there's a web API for the PubChem QC project? I would love
>>> to have a similar ability to search PubChemQC and load in an initial
>>> geometry into Avogadro. Naturally, I'd credit PubChem QC and link to the
>>> website.
>
> http://pccdb.org/search_pubchemqc/explain_web_api
>
> Hope you'll integrate in Avogadoro!
>
> Best,
> Nakata Maho
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