Re-optimising transition state using dimer method

[Tobias Kraemer]

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
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