TS optimization

yimanu duu... at gmail.com
Tue Jul 15 11:21:50 CEST 2008


thanks Teo

the problem was with my compilation

ciao

On Jul 14, 10:34 am, Teodoro Laino <teodor... at gmail.com> wrote:
> Hi Lekpa,
>
> In my opinion this message is clear enough:
>
> >  *
> >  *** 10:14:06 ERRORL2 in bfgs_optimizer:geoopt_bfgs processor
> > 0      ***
> >  *** err=-1000 UNIMPLEMENTED, BFGS method not yet working with for
> > DIMER  ***
> >  *** or
> > CELL_OPT                                                          ***
> >  *
>
> BFGS does not work for DIMER or CELL_OPT.
>
> If you uncomment the lines commented here below it should work
> (possibly choosing the right line-search algorithm.. not all line-search
> have been implemented for all optimization methods)
>
> > &MOTION
> >   &GEO_OPT
> >      TYPE TRANSITION_STATE
> > #     &TRANSITION_STATE
> > #       &DIMER
> > #               &ROT_OPT
> > #                       OPTIMIZER CG
> > #               &ROT_OPT
> > #       &END DIMER
> > #     &END TRANSITION_STATE
> >      OPTIMIZER CG
> >      MAX_ITER 500
> >   &END GEO_OPT
> > &END MOTION
> > Is it that TS optimization cannot be done yet?
>
> Dimer method has been implemented and somehow tested (Luca can
> comment more on this.. at least better than I can..)..
> But as usual the most important thing is the choice of the parameters
> (for the Dimer).. if you choose them wrong it could be a never-ending
> story..
>
> Teo
>
>
>
> > thanks
>
> > Lekpa


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