Multi-Configurational Pair-Density Functional Theory (MC-PDFT) is an electronic structure method that treats both static and dynamic electron correlation using a multireference wave function and an on-top density functional…
Multiconfiguration pair-density functional theory (MC-PDFT) is a multireference electronic structure method that in many cases has a similar accuracy (or even better accuracy) than complete active space second order perturbation theory (CASPT2) at a significantly lower computational cost…
Multiconfiguration pair-density functional theory (MC-PDFT) is a multireference electronic structure method that in many cases has a similar accuracy (or even better accuracy) than complete active space second order perturbation theory (CASPT2), and yet MC-PDFT has the advantage of being significan…
Multiconfiguration pair-density functional theory (MC-PDFT) is a multireference electronic structure method that predicts reaction energies and excitation energies that are of comparable accuracy (or even better accuracy) than complete active space second-order perturbation theory (CASPT2), and yet…