> > Hi dear siesta users, > > I plot pdos of pz orbital of carbon for benzene molecule which is > functionalized with methyl group, > > in this curve I knew which energies is dominated by pz orbitals, but I > want to know which energy is approximately related to pz orbital of > methyle group. Does pdos help me? > > I really need which energy appropriated to each atom in my typical > system. > Do I analyze incorrectly?
Dear Mehrzad, plotting and looking at local pdos of atoms that interest you, i.e. in the methyl group, may give some clue. However, it is likely that they occupy certain interval of energies, overlapping with pdos of other atoms. In general, your question "which energy appropriated to each atom" is not quite correctly posed. Each energy may correspond to a given molecular orbital, most probably spread over several atoms. The same atoms may enter differently into different MOs. What you may wish to do is to visualize these orbitals, look at them one by one and decide which one is mostly related to "pz of methyl group" (plus probably something else), or whatever interests you. For this, you'll calculate and plot wavefunctions. You have to decide which functions (numbers from... to) are potentially interesting for you. This idea you'll get from looking at the pdos, as I write at the beginning, and comparing the energies with the list of eigenvalues. Good luck Andrei Postnikov
