Hi,
I want to calculate the free energy of a metal cluster for that I have computed vibrational frequencies of the system. The contribution of electronic motion to the entropy can be computed as S(e)=Rlnqe where the partition function qe=go, the degenaracy of the electronic energy level which is simply the electron spin multiplicity. This is explained the GAUSSIAN thermochemistry page (http://gaussian.com/thermo/).
My question is the electronic entropy printed in the OUTCAR calculated in the same way?? If so, is it possible to find the multiplicity of the system from this electronic entropy by using the relation to partition function??? If so, don't we have to include the contribution from electronic motion to the electronic energy to obtain the free energy?
Thanks
Rajesh
Electronic Entropy from OUTCAR
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Re: Electronic Entropy from OUTCAR
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