Author Topic: what is suitable method and basis set for ligand-Fe or Lighands-Ga complexes?  (Read 3332 times)


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I am new in the optimization studies. Could you please help me find a suitable method and basis set to optimize, freq and solvation studies of ligands-Fe and Ligands-Ga complex? If we should apply different methods and basis sets for cations than carbon, N, S, O atoms?

Best Regards,

« Last Edit: June 17, 2017, 11:33:54 AM by makhlaghi »