Technical Issues: Final Remarks.
The main message of this third section can be summarized as follows.
- Pay attention to which integration grid is used for DFT calculations.
Override the default parameters of the quantum chemistry program and
possibly choose at least a 99,590 (UltraFine) grid.
- Always question the stability of the final solution, especially when
dealing with potentially low-gap systems and transition metals.
- Avoid the blind comparison of calculated values with experimental
results. Particular care must be given to include accurate corrections
to the former, before they can be compared with the latter.