13 November 2023 0 10K Report

I am doing CASSCF geometry optimization for the FeSe molecule using Gaussian. I find it very strange that the minima found for the triplet and quintet states were exactly the same (same bond length and same energy). I specified different multiplicities in the input, but it seems to have converged to the same S^2 state in both calculations. I am not familiar with Gaussian, since I have more experience with GAMESS. Is there a way to specify or to visualize the S^2 eigenvalue in the CASSCF calculation? I cannot find any information about S^2 in the log file.

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