Individual contributions of molecular orbitals to the total density of states

1. Aug 10, 2007

lepido

Hi,
I have a question regarding the contribution of some molecular orbitals (e.g HOMO, LUMO) to the total density of states of a two-probe system.

How exactly are the contributions of the MO ( that look similar to the DOS plots ) calculated, do they have something to do with the local density of states?

Is there a possibility to calculate the dos for a given eigenstate?

Thank you for any help,
Lepido

2. Aug 16, 2007

marlon

Yes you can. When you calculate the PDOS based upon the principal (n) and magnetic quantumnumbers (l and m_z). The procedure depends upon the software that you use though.

marlon

Last edited: Aug 16, 2007