Re: [cclib-devel] Recent publications

[Noel O'B. <bao...@gm...>]

What a nice email to start the year. I'm glad cclib has helped you and
I'm equally glad you have contributed so much to cclib.

Regards,
- Noel

On 2 January 2017 at 22:40, Eric Berquist <er...@pi...> wrote:
> Hi all,
>
> After over 1.5 years of work, I have 2 papers where I used cclib,
> appropriately cited, to parse probably over 100,000 Q-Chem calculations for
> vibrational frequencies:
>
> http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.6b09489
>
> http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.6b09509
>
> I had to write custom parsers for ALMO-EDA and SAPT. I'm not sure if those
> are general-interest methods, but "fragment" support is something I would
> like to revisit this year. I'm also planning on adding support for the new
> polarizability, NMR, and EPR methods I'm adding to Q-Chem, which means we
> have a few new attributes to discuss :)
>
> So, thank you for letting me be a contributor to my first open source
> project, hopefully with many more to come.
>
> Eric
>
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