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?

08 June 2024 0 6K Report

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 basis set, I’ve opted for SARC/J. Would this be considered an appropriate approach, or is it advisable to initiate a new calculation with the def2/J basis set? Although I proceeded with SARC/J, the results yielded a satisfactory correlation with the experimental data for vertical absorption energies.

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