Lesson 5: --k(T) using the Canonical Variational TST method with Small-Curvature Tunneling correction (CVT/SCT)

Objective: Calculate rate constants k(T) using the Canonical Variational TST method with Small-Curvature Tunneling correction (CVT/SCT) for the hydrogen abstraction between O atom with ethane.

Prerequisite: For TST calculations, geometries, energies, gradient and hessian matrix of the reactants, the transition state, products and selected points along the Minimum Energy Path (MEP) are needed. So prior to rate calculations, the users should use a quantum chemistry package to optimize the geometries of these stationaries points and perform frequency calculations at the optimized geometries. For non stationary points, e.g. MEP points, the gradient and hassien matrices are needed

Procedure:

The kinetics input must be saved as this:

• O-C2H6_CVT-SCT.kinetics.inp: TheRate^? input file
  

• O-C2H6_CVT-SCT.kinetics.out: TheRate^? output file