I am looking for a scheme for bond energy decomposition analysis in order to study metal-ligand interactions using DFT calculations.
At first I was interested on morokuma scheme for which I tried to run a calculation using the sample input file for morokuma scheme, but when I changed the $CONTROL group from
$contrl scftyp=rhf runtyp=morokuma coord=zmt $end
$contrl scftyp=uhf dfttyp=B3LYP5 runtyp=morokuma coord=zmt $end
the output file displayed the following error:
ERROR: SELECTED RUNTYP IS NOT COMPATIBLE WITH DFT
It should be noted that if I run the sample input file without modifications it finishes successfully. I did not find any documentation regarding this approach with DFT using firefly besides the sample input file and the limited info from the "manual".
What is the right protocol in order to successfully perform this type of calculation using a DFT approach?, or is it incompatible on Firefly?
Is there any other bond energy decomposition scheme or strategy that you could recommend me using firefly?
I need the decomposition between the orbital and the electrostatic contribution.
I am in badly need of helpful advices. Thanks in advance;
Pharmacist. Chemistry PhD student.
Theoretical Inorganic Chemistry Lab.
Universidad de Chile.