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Ab initio methods molecular polarizability

  1. Nov 3, 2008 #1
    Just want to check that I have got understanding correct.

    To compute molecular polarizability need to use method such as Hartree fock(SCF), moller plesset, configuration interaction, coupled cluster etc. to get the wavefunctions and energy then just use sum over states formula.
  2. jcsd
  3. Nov 3, 2008 #2


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    You actually don't have to compute states and energies and do a sum over states. Sometimes computing states is a bad way to go because there are too many. In this case it is often convenient to rewrite the sum over states as a Green's function which you can then compute by other means.
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