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Dear everyone,
I am trying to reproduce the computational portion of this work (10.1002/chem.201603765).
They optimize the structures with Gaussian and then they extract the MO atomic coefficients from the output using Multiwfn.
In particular, they obtain "the coefficients of the atomic contribution of the alkene carbon atoms to the HOMO and LUMO orbitals, calculated by using the Mulliken decomposition method".
I can't find the way of doing this in Multiwfn, all I can find is the submenu "1- Orbital composition analysis using Mulliken partition" under the section "8 - Orbital composition analysis" of the main menu. However, the data I obtain is quite different to the ones presented in the paper.
Could anyone help me find a way to obtain the data I need?
Kind regards
Pages: 1