Adebayo A. Adeniyi
a.aadeniyi@yahoo.com
Please, I want to optimized a Ruthenium-based complex with charge=1 and multiplicity=2 using MP2/acc-pvtz but this is not possible since MP2 gradient is only available at RHF in Firefly and therefore the multiplicity must be MULT=1.
I want to know if changing the charge of my system to zero i.e. using ICHARGE=0 in order to be able to use MULT=1 will still give me a good result in terms of the wavefunction, Energy and the thermodynamic properties?
Thanks