[CP2K:2270] Re: semiempirical calculations

Marius Retegan marius.s... at gmail.com
Tue Sep 15 14:13:11 CEST 2009


Hi,
Sorry about that :)
Yes the input works, but the optimized geometry is incorrect.
These are the final coordinates:

       8
 i =       72, E =         0.2638541384
 Li         2.2674152132        1.3155140039        0.2987393986
  C         3.3590013886        1.9823251507       -0.9164008569
  H         3.6097981751        2.8888809997       -0.7261006065
  H         3.5705330774        1.3478202799       -1.6046025482
  C         3.3864671826        0.5175622953        1.6286210460
  H         3.1851429025        1.0348095633        2.4790434379
  H         4.2950275162        0.7570619604        1.1780826218
  H         3.1507210705       -0.4701609666        1.6067481922


On Tue, Sep 15, 2009 at 2:02 PM, Teodoro Laino <teodor... at gmail.com>wrote:

>
> could you specify which kind of problem you have? I have my crystal ball
> broken today..
>
> (I checked right now and your input file works perfectly both in serial
> and parallel..optimize or debugged)
> Teo
>
> Marius Retegan wrote:
> > Hello,
> > 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?
> > Marius
> >
> > >
>
>
> >
>
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