#! /bin/sh


# In this example a structure with 2 benzene molecules and a hydrogen molecule
# is optimized with the Grimme dispersion corrected PBE, in this case the (so
# far) latest variant the DFT-D family, which is DFT-D3-BJ. Needed is the subkey
# DISPERSION in the key XC, and the arguments Grime3 and BJDAMP. If one starts
# with atomic fragments the part of the bond energy that is due to the Grimme
# dispersion corrected functional is both inter-molecular as well as intra-
# molecular.


AMS_JOBNAME=Grimme_dispersion $AMSBIN/ams <<eor
System
  atoms
        C  0.0         1.39730802 -3.09
        H  0.0         2.48914064 -3.09
        C  1.21010424  0.69865401 -3.09
        H  2.15565903  1.24457032 -3.09
        C  1.21010424 -0.69865401 -3.09
        H  2.15565903 -1.24457032 -3.09
        C  0.0        -1.39730802 -3.09
        H  0.0        -2.48914064 -3.09
        C -1.21010424 -0.69865401 -3.09
        H -2.15565903 -1.24457032 -3.09
        C -1.21010424  0.69865401 -3.09
        H -2.15565903  1.24457032 -3.09
        C -1.21010424 -0.69865401  3.09
        H -2.15565903 -1.24457032  3.09
        C  0.0        -1.39730802  3.09
        H  0.0        -2.48914064  3.09
        C  1.21010424 -0.69865401  3.09
        H  2.15565903 -1.24457032  3.09
        C  1.21010424  0.69865401  3.09
        H  2.15565903  1.24457032  3.09
        C  0.0         1.39730802  3.09
        H  0.0         2.48914064  3.09
        C -1.21010424  0.69865401  3.09
        H -2.15565903  1.24457032  3.09
        H  0.0         0.0        -0.37
        H  0.0         0.0         0.37
  end
end

Task GeometryOptimization

GeometryOptimization
  Convergence
    Gradients 1E-4
  End
End

Engine ADF
  title Geometry optimization with Grimme3-BJ dispersion correction for GGA
  basis
    type TZP
    core small
  end
  noprint sfo
  xc
    dispersion Grimme3 BJDAMP
    gga PBE
  end
EndEngine
eor


# The next calculations in this example demonstrate dispersion corrections when
# using non-atomic fragments. First three molecules (2 benzene molecules and a
# hydrogen molecule) are calculated . Needed again is the subkey DISPERSION in
# the key XC.


AMS_JOBNAME=benzene1 $AMSBIN/ams <<eor
System
  atoms
     C         0.000000    1.398973   -3.054539
     H         0.000000    2.490908   -3.049828
     C         1.211546    0.699486   -3.054539
     H         2.157190    1.245454   -3.049828
     C         1.211546   -0.699486   -3.054539
     H         2.157190   -1.245454   -3.049828
     C         0.000000   -1.398973   -3.054539
     H         0.000000   -2.490908   -3.049828
     C        -1.211546   -0.699486   -3.054539
     H        -2.157190   -1.245454   -3.049828
     C        -1.211546    0.699486   -3.054539
     H        -2.157190    1.245454   -3.049828
  end
end

Task SinglePoint

Engine ADF
  title Grimme3-BJ dispersion-corrected GGA
  basis
    core small
    type TZP
  end
  noprint sfo
  scf
    converge 1.0E-06  1.0E-6
    iterations 60
  end
  xc
    dispersion Grimme3 BJDAMP
    gga PBE
  end
EndEngine
eor


AMS_JOBNAME=benzene2 $AMSBIN/ams <<eor
System
  atoms
     C        -1.211546   -0.699486    3.054539
     H        -2.157190   -1.245454    3.049828
     C         0.000000   -1.398973    3.054539
     H         0.000000   -2.490908    3.049828
     C         1.211546   -0.699486    3.054539
     H         2.157190   -1.245454    3.049828
     C         1.211546    0.699486    3.054539
     H         2.157190    1.245454    3.049828
     C         0.000000    1.398973    3.054539
     H         0.000000    2.490908    3.049828
     C        -1.211546    0.699486    3.054539
     H        -2.157190    1.245454    3.049828
  end
end

Task SinglePoint

Engine ADF
  title Grimme3-BJ dispersion-corrected GGA
  basis
    core small
    type TZP
  end
  noprint sfo
  xc
    dispersion Grimme3 BJDAMP
    gga PBE
  end
EndEngine
eor


AMS_JOBNAME=h2 $AMSBIN/ams <<eor
System
  atoms
     H         0.000000    0.000000   -0.377906
     H         0.000000    0.000000    0.377906
  end
end

Task SinglePoint

Engine ADF
  title Grimme3-BJ dispersion-corrected GGA
  basis
    core small
    type TZP
  end
  noprint sfo
  xc
    dispersion Grimme3 BJDAMP
    gga PBE
  end
EndEngine
eor


AMS_JOBNAME=fragments $AMSBIN/ams <<eor
System
  atoms
     C         0.000000    1.398973   -3.054539  adf.f=b1
     H         0.000000    2.490908   -3.049828  adf.f=b1
     C         1.211546    0.699486   -3.054539  adf.f=b1
     H         2.157190    1.245454   -3.049828  adf.f=b1
     C         1.211546   -0.699486   -3.054539  adf.f=b1
     H         2.157190   -1.245454   -3.049828  adf.f=b1
     C         0.000000   -1.398973   -3.054539  adf.f=b1
     H         0.000000   -2.490908   -3.049828  adf.f=b1
     C        -1.211546   -0.699486   -3.054539  adf.f=b1
     H        -2.157190   -1.245454   -3.049828  adf.f=b1
     C        -1.211546    0.699486   -3.054539  adf.f=b1
     H        -2.157190    1.245454   -3.049828  adf.f=b1
     C        -1.211546   -0.699486    3.054539  adf.f=b2
     H        -2.157190   -1.245454    3.049828  adf.f=b2
     C         0.000000   -1.398973    3.054539  adf.f=b2
     H         0.000000   -2.490908    3.049828  adf.f=b2
     C         1.211546   -0.699486    3.054539  adf.f=b2
     H         2.157190   -1.245454    3.049828  adf.f=b2
     C         1.211546    0.699486    3.054539  adf.f=b2
     H         2.157190    1.245454    3.049828  adf.f=b2
     C         0.000000    1.398973    3.054539  adf.f=b2
     H         0.000000    2.490908    3.049828  adf.f=b2
     C        -1.211546    0.699486    3.054539  adf.f=b2
     H        -2.157190    1.245454    3.049828  adf.f=b2
     H         0.000000    0.000000   -0.377906  adf.f=h2
     H         0.000000    0.000000    0.377906  adf.f=h2
  end
end

Task SinglePoint

Engine ADF
  title Grimme3-BJ dispersion-corrected GGA
  fragments
     b1 benzene1.results/adf.rkf
     b2 benzene2.results/adf.rkf
     h2 h2.results/adf.rkf
  end
  noprint sfo
  xc
    dispersion Grimme3 BJDAMP
    gga PBE
  end
EndEngine

eor