cclib-devel Mailing List for cclib

Happy New year! Kudos and it has been great to see more people contribute
to cclib over the years. Getting a decennial article out there has come up
and it's one of the things I'll push in 2017.

On Wed, Jan 4, 2017 at 1:47 AM, Noel O'Boyle <bao...@gm...> wrote:

> 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
> >
> > ------------------------------------------------------------
> ------------------
> > Check out the vibrant tech community on one of the world's most
> > engaging tech sites, SlashDot.org! http://sdm.link/slashdot
> > _______________________________________________
> > cclib-devel mailing list
> > ccl...@li...
> > https://lists.sourceforge.net/lists/listinfo/cclib-devel
> >
>
> ------------------------------------------------------------
> ------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, SlashDot.org! http://sdm.link/slashdot
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>

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
>
> ------------------------------------------------------------------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, SlashDot.org! http://sdm.link/slashdot
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>

Congratulations Eric :)

On Tue, Jan 3, 2017 at 4:10 AM, 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
>
> ------------------------------------------------------------
> ------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, SlashDot.org! http://sdm.link/slashdot
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>
>


-- 
*Sanjeed Schamnad*
Amazon Development Centre
Bangalore, India

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