Example: NOCV: CH2 -- Cr(CO)5
*****************************

"Download NOCV_CrCO5-CH2.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 CH2
   # molecule and Cr(CO)5 are the fragments, which form Cr(CO)5 CH2 molecule.

   # First the two fragments are calculated.


   AMS_JOBNAME=CH2 $AMSBIN/ams <<eor
   System
     atoms
        C        -0.429104    1.732058   -0.225052
        H         0.407023    2.440417   -0.352323
        H        -1.385325    2.281354   -0.254124
     end
   end

   Task SinglePoint

   Engine ADF
     title CrCO5--[CH2] run from CrCO5 and CH2 closed shell fragments,FULL electron calc.!
     basis
       core None
       type DZP
     end
     symmetry NOSYM
     xc
       gga becke perdew
     end
   EndEngine
   eor



   AMS_JOBNAME=CrCO5 $AMSBIN/ams <<eor
   System
     atoms
        Cr       -0.248053   -0.169062    0.005810
        C        -0.072963   -2.080685    0.229583
        O         0.030811   -3.223220    0.361925
        C        -0.182894    0.049840    1.909128
        O        -0.142780    0.212309    3.050403
        C        -0.299940   -0.409118   -1.894730
        O        -0.331795   -0.521589   -3.042336
        C        -2.138631   -0.242152    0.075713
        O        -3.295036   -0.249916    0.115045
        C         1.624487    0.092244   -0.083118
        O         2.763411    0.288575   -0.140976
     end
   end

   Task SinglePoint

   Engine ADF
     title [CrCO5] run
     basis
       Type DZP
       Core None
       PerAtomType Symbol=Cr Type=TZP
     end
     symmetry NOSYM
     xc
       gga becke perdew
     end
   EndEngine
   eor


   # Next these fragments are used in the calculation of the full complex. The keys
   # ETSNOCV and 'PRINT etslowdin' are needed in this case to to analyze the
   # bonding in the molecule with respect to the fragments. The symmetry must be
   # NOSYM.


   AMS_JOBNAME=CrCO5_CH2 $AMSBIN/ams <<eor
   System
     atoms
        C        -0.429104    1.732058   -0.225052 adf.f=f1
        Cr       -0.248053   -0.169062    0.005810 adf.f=f2
        C        -0.072963   -2.080685    0.229583 adf.f=f2
        O         0.030811   -3.223220    0.361925 adf.f=f2
        C        -0.182894    0.049840    1.909128 adf.f=f2
        O        -0.142780    0.212309    3.050403 adf.f=f2
        C        -0.299940   -0.409118   -1.894730 adf.f=f2
        O        -0.331795   -0.521589   -3.042336 adf.f=f2
        C        -2.138631   -0.242152    0.075713 adf.f=f2
        O        -3.295036   -0.249916    0.115045 adf.f=f2
        C         1.624487    0.092244   -0.083118 adf.f=f2
        O         2.763411    0.288575   -0.140976 adf.f=f2
        H         0.407023    2.440417   -0.352323 adf.f=f1
        H        -1.385325    2.281354   -0.254124 adf.f=f1
     end
   end

   Task SinglePoint

   Engine ADF
     title CrCO5--[CH2], etsnocv activated by etsnocv and print etslowdin
     etsnocv
       ekmin 1.5
       enocv 0.05
       rhokmin 1.e-3
     end
     fragments
        f1 CH2.results/adf.rkf
        f2 CrCO5.results/adf.rkf
     end
     print etslowdin
     symmetry NOSYM
     xc
       gga becke perdew
     end
   EndEngine
   eor
