dear Nicolas I performed coop analysises and band structure for typlical benzene molecule. now I uderstood from coop which orbital contributes in interactions. then I calculated the hamiltonian matrix of molecule according to contribution of such orbitals and obtained several eigenvalue equations. finally I aligned them together, but the values (on-ste and hopping) are strange!! I also used the PDOS for the eigenenergy alignement. what should I do? I really need these information may I send the appropriat files?
I really need these information
