Author Topic: what is suitable method and basis set for ligand-Fe or Lighands-Ga complexes?  (Read 365 times)

makhlaghi

  • Newbie
  • *
  • Posts: 1
  • Karma: +0/-0
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,

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