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Alex Granovsky
gran@classic.chem.msu.su

>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?

No, it's very bad idea.

Use DFT instead!

Kind regards,
Alex Granovsky




On Wed Oct 3 '12 2:20pm, Adebayo A. Adeniyi wrote
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>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?

>Thanks