Example: NOCV: ethylene -- Ni-diimina
*************************************

"Download Diimina_NOCV.run"

   #!/bin/sh


   # Example for calculation of ETS-NOCV for spin-restricted fragments. ETS-NOCV:
   # energy analysis using the Natural Orbitals for Chemical Valence. The ethylene
   # molecule and a Ni-diimina form a complex together. This example will be
   # discussed first. The other example is H+ and CO form together HCO+ , this
   # example is similar to the discussed example. All electron basis sets are
   # required.

   # First the two fragments are calculated.


   AMS_JOBNAME=etfrag $AMSBIN/ams <<eor
   System
     atoms
        C   -0.430177075 -1.815433265  0.860288229
        C   -0.363705637 -1.910722338 -0.515633302
        H    0.533109934 -2.284970854 -1.016904201
        H   -1.279922499 -1.884673940 -1.115144723
        H   -1.389295819 -1.753589602  1.377541080
        H    0.440296224 -2.041861443  1.484489314
     end
   end

   Task SinglePoint

   Engine ADF
     title et-----Ni-diimina: ethylene run
     basis
       core Small
       type DZP
     end
     symmetry NOSYM
     xc
       gga becke perdew
     end
     Relativity
       Level None
     End
   EndEngine

   eor


   AMS_JOBNAME=Nifrag $AMSBIN/ams <<eor
   System
     atoms
        Ni   0.022615419  0.037783871  0.025751533
        N    0.386170317  1.871072585  0.306265538
        C    1.612863056  2.248007643  0.148716016
        C    2.540686607  1.163409862 -0.183603690
        N    1.976290003  0.008161589 -0.301176178
        H   -0.288333328  2.609667211  0.546869047
        H    1.942601454  3.283060847  0.269249237
        H    3.613259273  1.338293482 -0.302134814
        H    2.621707427 -0.766258151 -0.517479818
        H   -1.351756655  0.253389698  0.386197419
     end
     charge 1
   end

   Task SinglePoint

   Engine ADF
     title et-----Ni-diimina: Ni-diimina run
     basis
       core Small
       type DZP
     end
     symmetry NOSYM
     xc
       gga scf becke perdew
     end
     Relativity
       Level None
     End
   EndEngine

   eor

   # Next these fragments are used in the calculation of the full complex. The block
   # ETSNOCV is used to analyze the bonding in the molecule with respect to the fragments.
   # The symmetry must be NOSYM.

   $AMSBIN/ams <<eor
   System
     atoms
        Ni   0.022615419  0.037783871  0.025751533 adf.f=k
        N    0.386170317  1.871072585  0.306265538 adf.f=k
        C    1.612863056  2.248007643  0.148716016 adf.f=k
        C    2.540686607  1.163409862 -0.183603690 adf.f=k
        N    1.976290003  0.008161589 -0.301176178 adf.f=k
        H   -0.288333328  2.609667211  0.546869047 adf.f=k
        H    1.942601454  3.283060847  0.269249237 adf.f=k
        H    3.613259273  1.338293482 -0.302134814 adf.f=k
        H    2.621707427 -0.766258151 -0.517479818 adf.f=k
        H   -1.351756655  0.253389698  0.386197419 adf.f=k
        C   -0.430177075 -1.815433265  0.860288229 adf.f=m
        C   -0.363705637 -1.910722338 -0.515633302 adf.f=m
        H    0.533109934 -2.284970854 -1.016904201 adf.f=m
        H   -1.279922499 -1.884673940 -1.115144723 adf.f=m
        H   -1.389295819 -1.753589602  1.377541080 adf.f=m
        H    0.440296224 -2.041861443  1.484489314 adf.f=m
     end
     charge 1
   end

   Task SinglePoint

   Engine ADF
     title et-----Ni-diimina run

     ETSNOCV
     End
     
     fragments
        m etfrag.results/adf.rkf
        k Nifrag.results/adf.rkf
     end
     symmetry NOSYM
     xc
       gga scf becke perdew
     end
     Relativity
       Level None
     End
   EndEngine

   eor
