Re: [cclib-devel] NWChem test files

[Xaver W. <xav...@we...>]

Hi Adam,

well I'm using ORCA 2.8 here where sto-3g seems implemented. As we're on that, 
what is the cclib policy about different "backend" versions? It wouldn't be too 
much work to prepare 2.8 test files as well, if that helps.

Whats especially nice about NWChem is that it is open-source (in contrast to 
nearly anything else except MPQC)... And no, I don't expect a full-blown 
parser within days ;-) , I just thought you might like to have them in your 
sleeve for the future.
Where should I send the test files? To you, the cclib list, some sourceforge 
tracker...?

Regards,
Xaver



Am Donnerstag 31 März 2011, 19:59:36 schrieb Adam Tenderholt:
> Hi Xaver,
> 
> Thanks for contacting us about the ORCA bug. I'm the one who started that
> parser (I think), and if I remember correctly, and based on the 2.6.x
> manual, STO-3G isn't defined; 3-21G is the next improvement.
> 
> As far as the NWChem files, I would be interested in the test files. It's
> not a package I'm using at the moment, but I've thought about trying it
> out for the constrained (?) DFT methodology. I can't guarantee that there
> will be a rigorous parser in the near future, but I could probably hack
> together basic support once I can find a few hours to focus on that.
> 
> Thanks again,
> 
> Adam
> 
> On Mar 28, 2011, at 7:46 AM, Xaver W. wrote:
> > Hi,
> > 
> > I'm currently testing the open-source quantum chemistry application
> > NWChem (http://www.nwchem-sw.org). As I'm trying stuff anyway, I could
> > prepare cclib regression test files with it in case you want to
> > eventually support NWChem. Are you interested?
> > 
> > Oh, and one more thing: In your wiki I read that test files should be
> > "b3lyp/sto-3g". It seems however that the current ORCA test files were
> > made with 3-21G (see e.g.
> > http://cclib.svn.sourceforge.net/viewvc/cclib/trunk/data/ORCA/basicORCA2.
> > 6/dvb_gopt.inp?revision=937&view=markup ). Have I misunderstood
> > something?
> > 
> > Regards,
> > Xaver
> > 
> > 
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