Author Topic: Basis set or method for Fe complex  (Read 4708 times)

methane

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Basis set or method for Fe complex
« on: March 11, 2007, 10:48:40 pm »
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

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Re: Basis set or method for Fe complex
« Reply #1 on: March 14, 2007, 07:44:13 am »
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.