[CPMD-list] P-RFO

[Erik Santiso]

Hi,

Yes, I get actually two negative eigenvalues at the TS from the paper. The
one for CHHO->CO+H2 is the second mode in that case. These negative
eigenvalues also appear when I displace the atoms along the reactive mode
starting from the equilibrium geometry. But I didn't think of the size of
the box. I will take a look at the post and try a larger size.

Many thanks again for your help!

Erik.

-------------------------------------
Vir prudens non contra ventum mingit.

>
>
>
>
> Hi,
>
> possibly, this is caused by the size of your box. It looks much too small.
> This could cause a problem especially if you are studying molecular
> decompositiion where the space between the molecules you are forming is
> very important. The Hockney Poisson solver (default for isolated system)
> requires the density to disappear at the border. For practical hints on
> the
> box size, you can have a look at the posting of 17 Aug 2002 by J. Hutter
> in
> this list. Do you see any negative eigenvalue of the Hessian at the
> transition state geometry from the literature?
>
> Best regards,
> Salomon
>
>