[Wien] valence energies

[Michael Gurnett]

Thanks Kevin and Stefaan for your answers
  ----- Original Message ----- 
  From: Michael Gurnett 
  To: wien at zeus.theochem.tuwien.ac.at 
  Sent: Friday, November 07, 2003 5:34 PM
  Subject: [Wien] valence energies


  I know this topic was discussed previously, but I'm a little confused

  I have a system containing Ge, Li and H atoms. In the case of Ge the cutoff energy is such that the 3d, 4s and 4p electrons are treated as valence electrons. Looking in the scf1 file I find

  ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ge1       
            OVERALL ENERGY PARAMETER IS    0.3000
            OVERALL BASIS SET ON ATOM IS LAPW
            E( 2)=   -1.7550   E(BOTTOM)=   -1.950   E(TOP)=   -1.560
               APW+lo
            E( 2)=    0.3000
               LOCAL ORBITAL
            E( 0)=    0.3000
               APW+lo
            E( 1)=    0.3000
               APW+lo

  if the 3d electrons have an energy of -1.7550, where are the energies for the 4s and 4p electrons. Also where is the split of the 3d electrons. 

  With the chosen cutoff energy, analysis in w2web is reporting 0 ryd for all H and Li atoms, and in the scf1 file for H

            ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  H 1       
            OVERALL ENERGY PARAMETER IS    0.3000
            OVERALL BASIS SET ON ATOM IS LAPW
            E( 0)=    0.3000
               APW+lo

  so where do I find the 1S energies

  Li is similar 0 ryd for core and

            ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Li1       
            OVERALL ENERGY PARAMETER IS    0.3000
            OVERALL BASIS SET ON ATOM IS LAPW
            E( 0)=    0.3000
               APW+lo
            E( 0)=   -3.5225   E(BOTTOM)=   -3.720   E(TOP)=   -3.325
               LOCAL ORBITAL

  for valence. Could someone explain this. I want to do core-level calculations on the 3d Ge electrons and I'm guessing that treating these as core would be incorrect as the energies are so high.

  Thanks 

  Michael
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