Dear molpro users,
As I am new to molpro, I would like to know if we are able to search for a transition state for a chemical reaction in molpro as we do it for gaussian. I have found finding transition state for isomerization reaction. but when it comes to a chemical reaction how can we apply it into the job?
the transition state search for NHC-HNC isomerisation is :
***, HCN <--> NHC Isomerization - Transition State Optimization and Frequencies
frequencies,analytical ! Vibrational frequencies for HF-SCF (analytical Hessian)
optg,root=2,method=rf,readhess ! Transition State Search using Rational Function Optimizer frequencies ! Vibrational frequencies for MP2 (numerical Hessian)
Could anyone answer how we can insert a job for finding transition state for H+H gives H2 ?