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How to calculate the basis function energy from DFT programs?

  1. Apr 21, 2009 #1
    Dear all:

    I need to calculate the density of states of electrons from metallic clusters. I ran a DFT program and output the mulliken population analysis datas, such as the following:

    (I show only part of the data)

    ATOM # 1

    5s 0.0061
    6s 0.3406
    7s -.0419
    4py 0.0827
    4pz 0.0827
    4px 0.0827
    5py 0.7021
    5pz 0.7021
    5px 0.7021
    6py 0.2155
    6pz 0.2155
    6px 0.2152
    4d-2 0.7892
    4d-1 0.7898
    4d+0 0.7906
    4d+1 0.7895
    4d+2 0.7909
    5d-2 0.1637
    5d-1 0.1635
    5d+0 0.1633
    5d+1 0.1637
    5d+2 0.1633
    6d-2 0.0397
    6d-1 0.0409
    6d+0 0.0405
    6d+1 0.0399
    6d+2 0.0395

    However, the program seems not provide any information on energy value of the basis function orbitals, such as "6s" or "4d+2". I wonder how one can obtain it from the program?By the way, i use a software named "deMon2k" for doing dft calculations.I am appreciated if you could provide me with any ideas, thanks.

    Last edited: Apr 21, 2009
  2. jcsd
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