This project took us a little longer time, but not too long. In this work, we derived and implemented the analytic Hessian for cNEO-DFT. Then we used the Hessian to calculate molecular vibrational frequencies. It …
This project took us a little longer time, but not too long. In this work, we derived and implemented the analytic Hessian for cNEO-DFT. Then we used the Hessian to calculate molecular vibrational frequencies. It …