<div dir="ltr">Dear Matt and Luca thanks to both of you for your valuable comments. Guess this is exactly what I was after. I will play around with this input. Best Tobi On Tuesday, September 1, 2015 at 5:11:13 PM UTC+1, Tobias Kraemer wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">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 Tobias ************************************************************************ *** 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 &MOTION &GEO_OPT TYPE TRANSITION_STATE &TRANSITION_STATE METHOD DIMER &DIMER &ROT_OPT OPTIMIZER CG &END ROT_OPT &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 </div></blockquote></div>