which method

[sadiasalsabil]

I would use the post-Hartree Fock method, since a molecule is a pretty small system, so the computational time should(according to me) not be very large.

Edit: I did not see the picture of the molecule before. As it is very complex, I would use DFT due to the computational time limitation.

• This topic was modified 1 year, 1 month ago by sadiasalsabil.

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