Dismiss Notice
Join Physics Forums Today!
The friendliest, high quality science and math community on the planet! Everyone who loves science is here!

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

    ORBITAL ALPHA OCCUPATION
    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.



    Best
    Yen
     
    Last edited: Apr 21, 2009
  2. jcsd
Know someone interested in this topic? Share this thread via Reddit, Google+, Twitter, or Facebook

Can you offer guidance or do you also need help?
Draft saved Draft deleted



Similar Discussions: How to calculate the basis function energy from DFT programs?
Loading...