Example: NOCV: CH3 -- CH3
*************************

"Download CH3_CH3_etsnocv.run"

   #! /bin/sh


   # Example for calculation of ETS-NOCV for simulated unrestricted fragments. ETS-NOCV:
   # energy analysis using the Natural Orbitals for Chemical Valence. The ethane
   # molecule is built from two methyl radicals

   # First the two methyl fragments are calculated.
   # If the FRAGOCCUPATIONS keyword is used in ethane the fragments should be calculated
   # spin-restricted.


   AMS_JOBNAME=frag1 $AMSBIN/ams <<eor
   System
     atoms
        C         0.019664   -0.034069    0.009101
        H         0.039672   -0.069395    1.109620
        H         1.063205   -0.065727   -0.341092
        H        -0.474230   -0.953693   -0.341621
     end
   end

   Task SinglePoint

   Engine ADF
     title CH3-CH3 built from CH3 radicals,  FULL electron calc.!
     basis
       Type DZP
       Core None
     end
     scf
       converge 1E-6
     end
     symmetry NOSYM
     xc
       gga becke perdew
     end
     Relativity
       Level None
     End
   EndEngine

   eor


   AMS_JOBNAME=frag2 $AMSBIN/ams <<eor
   System
     atoms
        C        -0.703210    1.217999   -0.497874
        H        -0.723753    1.252869   -1.598316
        H        -1.746567    1.250049   -0.147169
        H        -0.208833    2.137544   -0.147653
     end
   end

   Task SinglePoint

   Engine ADF
     title CH3 radical
     basis
       Type DZP
       Core None
     end
     scf
       converge 1E-6
     end
     symmetry NOSYM
     xc
       gga becke perdew
     end
     Relativity
       Level None
     End
   EndEngine

   eor

   # Next these fragments are used in the calculation of the molecule ethane, using
   # the key FRAGOCCUPATIONS to use an unrestricted fragment occupation for the
   # methyl radicals, such that they are prepared for bonding. In the one fragment
   # the singly occupied orbital will be an alpha-orbital, and in the other fragment
   # the singly occupied orbital will be a beta-orbital, such that the calculated
   # Pauli repulsion between the fragments will be small.

   # The block key ETSNOCV used here is in its single line form.
   # The symmetry must be NOSYM.

   $AMSBIN/ams <<eor
   System
     atoms
        C         0.019664   -0.034069    0.009101 adf.f=f1
        H         0.039672   -0.069395    1.109620 adf.f=f1
        H         1.063205   -0.065727   -0.341092 adf.f=f1
        H        -0.474230   -0.953693   -0.341621 adf.f=f1
        C        -0.703210    1.217999   -0.497874 adf.f=f2
        H        -0.723753    1.252869   -1.598316 adf.f=f2
        H        -1.746567    1.250049   -0.147169 adf.f=f2
        H        -0.208833    2.137544   -0.147653 adf.f=f2
     end
   end

   Task SinglePoint

   Engine ADF
     title final [CH3]-[CH3], etsnocv activated by etsnocv
     etsnocv
       ekmin 1.5
       enocv 0.05
       rhokmin 1.e-3
       tvanalysis
     end
     fragments
        f1 frag1.results/adf.rkf
        f2 frag2.results/adf.rkf
     end
     fragoccupations
        f1
        A 5 // 4
        subend
        f2
        A 4 // 5
        subend
     end
     scf
       converge 1E-6
     end
     symmetry NOSYM
     xc
       gga becke perdew
     end
     Relativity
       Level None
     End
   EndEngine
   eor

   # Next densf calculations, to view the natural orbitals in this method, see
   # also the the documentation for the densf analysis program and the ADF-GUI.
   # Input is the adf.rkf of the molecular calculation.

   $AMSBIN/densf <<eor
     adffile ams.results/adf.rkf
     Grid Medium
     End
     NOCV
      Alpha
        1
        2
        59
        60
      Beta
        1
        2
        59
        60
     END
   eor
   mv TAPE41 nocv1.t41

   $AMSBIN/densf <<eor
     adffile ams.results/adf.rkf
     Grid Medium
     End
     NOCV
       THRESH 0.01
       RESTSUM
     END
   eor
   mv TAPE41 nocv2.t41

   $AMSBIN/densf <<eor
     adffile ams.results/adf.rkf
     Grid Medium
     End
     NOCV
       ALPHA
         SUM 1
       BETA
         SUM 1
       RESTSUM
     END
   eor
   mv TAPE41 nocv3.t41

   $AMSBIN/densf <<eor
     adffile ams.results/adf.rkf
     Grid Medium
     End
     NOCV
       SUMBELOW 0.5
     END
   eor
   mv TAPE41 nocv4.t41
