https://publications-cnrc.canada.ca/fra/voir/objet/?id=1b3e64bb-7c88-4f95-8b8e-380b8449a172
The Journal of Chemical Physics, American Institute of Physics, 18 mars 2020, Volume : 152, Numéro : 11
We present a framework for the calculation of diabatic states using the combined density functional theory and multireference configuration interaction...
Article de périodique (revue)