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TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: makhlaghi on June 17, 2017, 10:54:02 AM

Title: what is suitable method and basis set for ligand-Fe or Lighands-Ga complexes?
Post by: makhlaghi on June 17, 2017, 10:54:02 AM

Hi,

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,