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 …
Publication
Second paper published today
This is our second paper on constrained nuclear-electronic orbital density functional theory (cNEO-DFT). In this paper, we presented the full-quantum formulation, which treats all electrons and nuclei quantum mechanically. The analytic gradient of cNEO-DFT is …
Full-quantum descriptions of molecular systems from constrained nuclear–electronic orbital density functional theory
Our first paper was published online today
In this JCP paper, we combined constrained density functional theory (cDFT) with nuclear-electronic orbital density functional theory (NEO-DFT). The new theory, dubbed cNEO-DFT, can provide energy profiles that include nuclear quantum effects. It is the …