2 papers
physics.chem-ph2024
A polarizable CASSCF/MM approach using the interface between OpenMMPol library and CFour
Tommaso Nottoli, Mattia Bondanza, Filippo Lipparini +1
We present a polarizable embedding quantum mechanics/molecular mechanics (QM/MM) framework for ground- and excited-state Complete Active Space Self-Consistent Field (CASSCF) calcul…
physics.chem-ph2024
The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics
Mattia Bondanza, Tommaso Nottoli, Michele Nottoli +3
We present a new library designed to provide a simple and straightforward way to implement QM/AMOEBA and other polarizable QM/MM methods based on induced point dipoles. The library…