Automated Active Space Selection with CASCI Dipole Moments

DM-AS and its directional version, designed for charge transfer states. We discuss the performance of our new protocols in their ability to describe excitation energy of not only small organic molecules tested in our previous work, but also larger conjugated polar molecules, nonpolar molecules, and bimolecular complexes, to describe the ground-state spin state of transition metal oxides, and to describe bond dissociation curves of small molecules.