[cclib-devel] NWChem test files

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

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