Christopher J. Stein

Q-Chem/CP2K software interface for projection-based, pseudoperiodic wavefunction-in-DFT embedding

We report an implementation of projection-based quantum embedding that combines periodic density functional theory in the CP2K code with correlated wavefunction calculations in the Q-Chem program. Using this interface, correlated wavefunction methods can be applied to a subset of the molecular orbitals, selected in an...