Example: Ligand Field DFT: Co 2+
********************************

"Download Co_LFDFT.run"

   #!/bin/sh 

   # Application of the Ligand Field DFT approach for a Co^2+ d^7 electron
   # configuration. Here Co is surrounded by 6 Water molecules.

   # First an average of configuration calculation (AOC) is performed, where 7
   # electrons are equally distributed over the 5 orbitals that have the most
   # dominant Co 3d character. Depending on the electron configuration this might
   # be a non-trivial task. Symmetry NOSYM should be specified.


   SCM_LFDFT="$AMSHOME/examples/adf/Co_LFDFT/LFDFT"
   export SCM_LFDFT


   $AMSBIN/ams <<eor
   System
     atoms
        Co        0.000000    0.000000    0.000000
        O         2.113495    0.000000    0.000000
        H         2.687264   -0.787336    0.000000
        H         2.687264    0.787336    0.000000
        O         0.000000   -2.016255    0.000000
        H         0.000000   -2.587300    0.791160
        H         0.000000   -2.587300   -0.791160
        O        -2.113495    0.000000    0.000000
        H        -2.687264   -0.787336    0.000000
        H        -2.687264    0.787336    0.000000
        O         0.000000    2.016255    0.000000
        H         0.000000    2.587300    0.791160
        H         0.000000    2.587300   -0.791160
        O         0.000000    0.000000    2.124849
        H         0.785128    0.000000    2.701737
        H        -0.785128    0.000000    2.701737
        O         0.000000    0.000000   -2.124849
        H         0.785128    0.000000   -2.701737
        H        -0.785128    0.000000   -2.701737
     end
     charge 2
   end

   Task SinglePoint

   Engine ADF
     irrepoccupations
        A 56 1.4 1.4 1.4 1.4 1.4
     end
     basis
       core small
       type TZP
     end
     relativity
       level scalar
       formalism ZORA
     end
     symmetry nosym
     xc
       gga bp86
     end
   EndEngine
   eor


   # When the AOC calculation is ready, you need to make sure that indeed the
   # partially occupied orbitals are dominantly d orbitals. In the ADF output you
   # can find the character of the MOs in the list of all MOs, ordered by energy,
   # with the most significant SFO gross populations.

   # Next two LFDFT calculations are performed, first without spin-orbit coupling
   # (soc 0), next including spin-orbit coupling (soc 1). In this case there is 1
   # shell, and the nlval for 3d is '3 2'. The MO indices should be the
   # fractionally occupied levels of the AOC calculation (in this case 29 30 31 32
   # 33).


   $AMSBIN/lfdft <<eor
     adffile ams.results/adf.rkf
     nshell 1
     nlval1 3 2
     MOind1 29 30 31 32 33
     soc    0
   eor

   $AMSBIN/lfdft <<eor
     adffile ams.results/adf.rkf
     nshell 1
     nlval1 3 2
     MOind1 29 30 31 32 33
     soc    1
   eor
