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Further recommendations

According to the experience of former colleagues in our lab, you might need to apply some changes in the files proposed by MCPB.py.

Step 1

  • Increase %nproc and %mem as needed in your Gaussian input files.
  • Use B3LYP with SDD basis set plus Grimme dispersion (EmpiricalDispersion=GD3).
  • In the *_large_mk.com file, change the VdW radius of the metal ion at the bottom of the file to reflect the values suggested in Table 9 of S. S. Batsanov, Inorganic metal-X bonds. Materials. Vol. 37, No 9, 2001, pp 871-885. DOI: 10.1023/A:1011625728803.