UT theoretical chemistry code forum

Thank you for the prompt reply. I am still somewhat confused about how to proceed with the diffusion coefficient calculation. If I calculate the prefactor as D0 = n/6 * a^2 * v, where v is the ratio of 3N frequencies at the stable position to the 3N-1 frequencies at the transition state (with dympre...

Dear users, I'm calculating the diffusion coefficient of Fe and Ni in chromia with cNEB using the formula D = D0 * exp(-Ea/kT). My question is related the calculation of the activation energy Ea: is it just the energy barrier (Eb) given by the cNEB calculation or does it include the defect formation...