Re-optimising transition state using dimer method

[Matt W]

Yeah, that looks about right.

Just a list of displacements for each atom, so

dx1, dy1, dz1
dx2, dy2, dz2
.
.
.dxN, dyN, dzN

as far as I remember.

Matt

On Tuesday, September 8, 2015 at 12:59:33 PM UTC+1, Tobias Kraemer wrote:
>
> Dear Matt,
>
>
> thanks for the quick reply. I was thinking along similar lines, since I 
> was wondering how the optimiser would know which direction to follow (for 
> other quantum chemical codes you would have to provide force constants in 
> one way or other). Now, having not used this keyword in CP2K before, could 
> you be a bit more specific about the format? According to the manual, one 
> would explicitly specify the dimer vector in this input section, i.e. 
> ideally I would use the imaginary mode for this.I simply copy this from the 
> _frequenxies.mol output file (the one I have specified to read with 
> molden). Hence the section would look like this:
>
> &MOTION
>   &GEO_OPT
>     TYPE TRANSITION_STATE
>      &TRANSITION_STATE
>        METHOD DIMER
>         &DIMER
>         &ROT_OPT
>           OPTIMIZER CG
>         &END ROT_OPT
>         &DIMER_VECTOR
>             -0.000030      -0.000001      -0.000005
>              0.000019       0.000008       0.000023
>             -0.000008      -0.000017      -0.000007
>          <remaining lines>
>         &END DIMER_VECTOR
>        &END DIMER
>      &END TRANSITION_STATE
>     OPTIMIZER CG
>     MAX_FORCE 8.0E-4
>     MAX_ITER 500
>   &END GEO_OPT
>   &PRINT
>      &TRAJECTORY
>       &EACH
>          GEO_OPT 1
>       &END EACH
>     &END TRAJECTORY
>   &END
> &END MOTION
>
>   
> Tobias
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150908/12800560/attachment.htm>