Hi i am trying to find TS for H2O dissociation on TiO2. The variable were set like this
BEGIN BEGIN_PATH_INPUT &PATH restart_mode = 'restart' , string_method = 'neb', nstep_path = 550, ds = 1.D0, opt_scheme = 'broyden', num_of_images = 15, k_max = 0.6169D0, k_min = 0.4112D0, CI_scheme = 'auto', path_thr = 0.005D0, The neb converged after more than 100 steps, however i could not find any imaginary frequency. can anyone guide me how can I improve my calculation? I also want to mention that I am unable to find TS for all other systems. I do not know where I am missing some thing. I will appreciate the help provided by the members. thanks in advance. -- Best Regards Muhammad Adnan Saqlain UFJF Brazil
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