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Problem of charge and multiplicity in mp2 calculation

Adebayo A. Adeniyi

Dear all Firefly users,

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?


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