Molecular vibrational frequencies by cNEO: paper submitted

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 is a harmonic treatment, but we get surprisingly good results even for bonds that are conventionally considered anharmonic! This suggests the importance of nuclear quantum effects, which were less paid attention to than anharmonicity.

For systems with a shared proton, our cNEO-DFT outperforms DFT and DFT-VPT2! It suggests that cNEO-DFT can provide more reliable energy surfaces and can be a promising method for hydrogen bonding systems.

We are running MD with cNEO-DFT next. 🙂

Read the full article at: