Re-optimising transition state using dimer method

Tobias Kraemer 161brun... at
Tue Sep 1 16:11:13 UTC 2015

Hi all,

I am trying to re-optimise a transition state structure which has a 
spurious (small) imaginary mode on top of the large imaginary mode which 
corresponds to the transition state. I've also tested doing a constrained 
optimisation fixing selected atoms involved in the transition state, which 
also worked in this particular case. Howeve, I would also like to try our 
the dimer method for the purpose of re-optimising a transition state 
structure. To this end, I have composed an input, however, the job crashes 
and I keep getting an error message about certain line Search type not 
being implemented (looks quite obvious from the message). However, I can't 
seem to find what I need to change to make it work. Your advice would be 
much appreciated. The motion section can be found below, full input file 
also uploaded. 

Any ideas on how to correctly set up a calculation using the dimer method 
are welcome

Thanks for your help


 *** 16:48:48 ERRORL2 in cg_utils:cg_linmin processor 0  :: err=-1000 ***
 *** UNIMPLEMENTED, Line Search type not yet implemented in CG for TS ***
 *** search.                                                          ***

 ===== Routine Calling Stack =====

           10 cg_linmin
            9 cp_cg_main
            8 geoopt_cg
            7 cp_rot_opt
            6 cp_eval_at_ts
            5 cp_eval_at
            4 cp_cg_main
            3 geoopt_cg
            2 cp_geo_opt
            1 CP2K

          OPTIMIZER CG
        &END ROT_OPT
       &END DIMER
    MAX_FORCE 8.0E-4
    MAX_ITER 500
         GEO_OPT 1
      &END EACH

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