Eldar Mamin
eldarmamin@gmail.com
i performed sad point search
and some hessian jobs for geometries near TS.
Sadpoint search was successful.
What is interesting that in hessian job ouputs one rotational motion has negative frequency, althogh in sadpoint search this motion has positive frequency. Does it mean that
thermodynamic functions (enthalpy and entropy will be whrong)? In one job (Kr_zmt_mrmp2_2_339_cc_1_396_HESSIAN) imaginary frequency which is responsible for reaction
became positive. What is wrong in my calculations/reasonings?