[cclib-devel] Recent publications

[Eric B. <er...@pi...>]

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