SA-RASSCF energy as criterion of the correct calculation

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Posted by Evgeniy on December 14, 2015 at 16:55:38:

Deal All,

I wonder if one can use the state-averaged RASSCF energy (printed during the iterations) to judge about the correctness of RASSCF calculations? For example, I have two SA2-CASSCF(4,4) calculations where the same geometry, basis set and size of the active space have been used. The converged energies are however slightly different, because of different initial orbitals (apparently). Can one then say that the calculation that converged to the lower SA-CASSCF energy is in some sense more correct?

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if B is 1s22s22p1, what is Li?



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