This sounds great, we can get the optimized structure, and some properties,
but I don't see mention of orbital data - is that possible at this stage?
This sounds like a great resource, and something we should integrate.
We have some work integrating NWChem, RESTful APIs, and Jupyter. We will
hopefully have a public demo up and running soon, and want to add PSI. It
would benefit from using optimized geometries where available too.
On Tue, Jul 25, 2017 at 3:08 PM, Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
> 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/) - 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 <m...@riken.jp>
> *Subject: **Re: PubChem QC in Avogadro*
> *Date: *July 24, 2017 at 10:57:14 PM EDT
> *To: *geoff.hutchi...@gmail.com
> *Cc: *t-shimaz...@riken.jp, pc...@ml.riken.jp
>
> 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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