[CP2K:2269] semiempirical calculations
teodor... at gmail.com
Tue Sep 15 12:02:17 UTC 2009
could you specify which kind of problem you have? I have my crystal ball
(I checked right now and your input file works perfectly both in serial
and parallel..optimize or debugged)
Marius Retegan wrote:
> I'm having some problem running semiempirical calculations with the
> latest cvs version of the code. The input attached to the e-mail is
> that of a simple geometry optimization of EtLi with PM6, that is
> working with a previous version (CP2K| Last CVS entry
> xray_diffraction.F/1.25/Wed Feb 4 08:44:19 2009), but not with the
> latest cvs code.
> Any ideas?
More information about the CP2K-user