Dear All,
I
am trying to see the effect of Cu2+ binding on a
ligand by Raman
spectroscopy and trying to match those results with DFT. For the
ligand, I got a very
good match with the experimental spectrum after applying a scaling factor.
However for the complex if I use the same scaling factor, I see some modes in
the 1500-1700 cm-1 regions are underestimated. If I do not use any scaling
factor in that the match is better. I am using lanl2dz ECP and
basis
set combination for Cu. Is it okay to use dual scaling (0.961 for
1000-1500 and 1 for the 1500-1700 region) for matching the experimental data.
Then I can not directly compare my theoretical results with the experiment. Any
suggestion would be of great help.