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Basis set or method for Fe complex
(1/1)
methane:
I want to calculate [Fe(C2O4)3]3- excited state in solution.
First I calculated the spectrum using TD-B3lyp and SVP basis set. The spectrum I got is quite different from the experimental results. In specific , much lower, about 1eV, than the exp results.
How can I do to improve?
antti_karttunen:
Have you already tried using a triple-zeta basis set? If B3LYP/SVP fails, you could see if B3LYP/TZVP yields better results. I think BP86/SVP and BP86/TZVP would be other combinations worth testing.
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