Is it good choice to use the SARC/J auxiliary basis set with def2-SVPD basis set without including any relativistic effects like ZORA or whatever?

I’m currently utilizing the ORCA software for my computations, applying the PBE0 functional combined with the def2-SVPD basis set and incorporating the RIJCOSX approximation. For the auxiliary...

08 June 2024 6,321 0 View