pyscfad.scf.hf.level_shift#

pyscfad.scf.hf.level_shift(s, d, f, factor)[source]#

Apply level shift \(\Delta\) to virtual orbitals

\begin{align} FC &= SCE \\ F &= F + SC \Lambda C^\dagger S \\ \Lambda_{ij} &= \begin{cases} \delta_{ij}\Delta & i \in \text{virtual} \\ 0 & \text{otherwise} \end{cases} \end{align}