Re: [cclib-devel] NWChem test files

[Adam T. <ate...@gm...>]

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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