I have Si(II)-silver complex. We did DFT calculation to optimize the structure by using two different basis sets. In one case [6-311(d,p)] LUMO is localized on Phenyl ring attached to Si(II) and in another case (6-31g) it is on Triflate group attached to Ag. I am beginner in computational chemistry so confused which one is the most probable one. Where should it be on Triflate or phenyl ring? Any guesses?
Hello Shiv,
As in general way, I recommend to you that, if you have some doubt about a dft results, perform a MP2 calculation. It is common that DFT fails is some specific system.
Even so, in this case, it is difficult to directly compare the basis sets, as Double zeta vs Triple zeta and with different polarization functions. It is more useful compare with maintaining constant one of the factor, i.e: 6-31G vs 6-31G(d,p) or 6-311G(d,p) vs 6-31G(d,p).
Also I recommend you take care of the DFT method and if it is really the best method in this system and, also I suggest you change the Pople basis sets to Dunning ones (aug-cc-pDzv, etc...).
I hope it helps you,
Joaquim
Mr. Pal,
Please follow this discussion and sub discussions:
https://www.researchgate.net/post/Can_anyone_help_me_to_understand_the_LUMO_of_SiII-AgOTf_complex
Correct link to posting above:
https://www.researchgate.net/post/Can_we_compute_localization_of_excited_states
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