Mahmoud Deeb

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Questions related from Mahmoud Deeb

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 6,685 0 View

TDDFT Calculations – Overestimation of Vertical Absorption and Emission Energies in anti-B18H22

In TDDFT calculations, functionals like wB97X-D3 and Lc-PBE tend to overestimate vertical absorption and emission energies for anti-B18H22. PBE0 and B3LYP provide more reliable excitation energy...

01 January 1970 4,001 3 View