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Individual contributions of molecular orbitals to the total density of states

  1. Aug 10, 2007 #1
    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. jcsd
  3. Aug 16, 2007 #2
    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
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