New Year, New JCTC Paper

Jonathan’s paper has been published in JCTC. In this paper, we implement a new multicomponent CASSCF method using the multicomponent heat-bath CI algorithm as the CI solver. We previously used this CI solver in our multicomponent CISDTQ study. This allows us to use extremely large active spaces relative to previous multicomponent CASSCF studies. It turns out dynamical correlation is important for obtaining accurate protonic densities (which really isn’t that great of a surprise), as we find that very large active spaces are required for even qualitatively accurate protonic densities. We hope to have plenty more to come on this and similar topics in the future. Link is here: https://pubs.acs.org/doi/full/10.1021/acs.jctc.0c01191