What is the best optimised paramer(Method, Charge, Calculation, format and Multiplicity)for calculating HOMO and LUMO values of a ligand under ORCA ?

16 November 2024 0 5K Report

Additionally how do we calculate the energy of the ligands (Hartree) and their dipole movements (Debye)

What is the significance of carrying out DFT Analysis of the compounds in terms of their therapeutic applications against diseases and infections?

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