https://publications-cnrc.canada.ca/fra/voir/objet/?id=de6f6177-66f2-48ed-9804-3855875f58a7
Rechercher Seidu, Issaka; Rechercher Neville, Simon P; Rechercher Kleinschmidt, Martin; Rechercher Heil, Adrian; Rechercher Marian, Christel M; Rechercher Schuurman, Michael S
The Journal of Chemical Physics, American Institute of Physics, 8 octobre 2019, Volume : 151, Numéro : 14
We present an extension of the combined density functional theory (DFT) and multireference configuration interaction (MRCI) method (DFT/MRCI) [S. Grimme and M....
Article de périodique (revue)