Example: FDE energy: NH3-H2O¶

#! /bin/sh

# This is example for a calculation of FDE interaction energies in ADF in case
# of closed shell fragments#

# It performs single point runs for H2O and NH3
# with LDA/DZ (all-electron) and uses these fragments in 
# A) an FDE energy embedding calculation calculation in which the energy of
#    water in presence of a frozen ammonia is computed
#    This requires a supermolecular integration grid
# B) a fully variational FDE energy calculation (with freeze-and-thaw)
#
# NumericalQuality is good which should give total energies for the
# fragments accurate at least up to 10**(-4) atomic units


# NH3 LDA/DZ


AMS_JOBNAME=NH3 $AMSBIN/ams <<eor
System
  atoms
     N       -1.51248       -0.03714       -0.00081
     H       -1.71021        0.95994       -0.11003
     H       -1.96356       -0.53831       -0.76844
     H       -1.92899       -0.35123        0.87792
  end
end

Task SinglePoint

Engine ADF
  title H2O LDA/DZ single point
  eprint
    scf NOPOP
    sfo NOEIG NOOVL NOORBPOP
  end
  exactdensity
  basis
    core None
    type DZ
  end
  noprint BAS FUNCTIONS
  nosymfit
  numericalquality Good
  symmetrytolerance 1e-2
  Relativity
    Level None
  End
EndEngine
eor

mv NH3.results/adf.rkf t21.ammonia


# H2O LDA/DZ


AMS_JOBNAME=H2O $AMSBIN/ams <<eor
System
  atoms
     O        1.45838        0.10183        0.00276
     H        0.48989       -0.04206        0.00012
     H        1.84938       -0.78409       -0.00279
  end
end

Task SinglePoint

Engine ADF
  title H2O LDA/DZ single point
  eprint
    scf NOPOP
    sfo NOEIG NOOVL NOORBPOP
  end
  exactdensity
  basis
    core None
    type DZ
  end
  noprint BAS FUNCTIONS
  nosymfit
  numericalquality Good
  symmetrytolerance 1e-2
  Relativity
    Level None
  End
EndEngine
eor
mv H2O.results/adf.rkf t21.water


# NH3-H2O: FDE energy of H2O in presence of frozen NH3


AMS_JOBNAME=FDE $AMSBIN/ams <<eor
System
  atoms
     O        1.45838        0.10183        0.00276    adf.f=frag1
     H        0.48989       -0.04206        0.00012    adf.f=frag1
     H        1.84938       -0.78409       -0.00279    adf.f=frag1
     N       -1.51248       -0.03714       -0.00081    adf.f=frag2
     H       -1.71021        0.95994       -0.11003    adf.f=frag2
     H       -1.96356       -0.53831       -0.76844    adf.f=frag2
     H       -1.92899       -0.35123        0.87792    adf.f=frag2
  end
end

Task SinglePoint

Engine ADF
  title NH3-H2O LDA/Thomas-Fermi/DZ FDE single point with interaction energy
  eprint
    scf NOPOP
    sfo NOEIG NOOVL NOORBPOP
  end
  exactdensity
  fde
    energy
    fullgrid
    thomasfermi
  end
  fragments
     frag1  t21.water
     frag2  t21.ammonia type=FDE
  end
  noprint BAS FUNCTIONS
  numericalquality Good
  symmetrytolerance 1e-2
  Relativity
    Level None
  End
EndEngine
eor


# NH3-H2O FDE interaction energy


AMS_JOBNAME=FDE1 $AMSBIN/ams <<eor
System
  atoms
     O        1.45838        0.10183        0.00276    adf.f=frag1
     H        0.48989       -0.04206        0.00012    adf.f=frag1
     H        1.84938       -0.78409       -0.00279    adf.f=frag1
     N       -1.51248       -0.03714       -0.00081    adf.f=frag2
     H       -1.71021        0.95994       -0.11003    adf.f=frag2
     H       -1.96356       -0.53831       -0.76844    adf.f=frag2
     H       -1.92899       -0.35123        0.87792    adf.f=frag2
  end
end

Task SinglePoint

Engine ADF
  title NH3-H2O LDA/Thomas-Fermi/DZ FDE single point with interaction energy
  eprint
    scf NOPOP
    sfo NOEIG NOOVL NOORBPOP
  end
  exactdensity
  fde
    energy
    relaxcycles 3
    thomasfermi
  end
  fragments
     frag1  t21.water
     frag2  t21.ammonia type=FDE  &
     fdeoptions RELAX
     SubEnd
  end
  noprint BAS FUNCTIONS
  numericalquality Good
  symmetrytolerance 1e-2
  Relativity
    Level None
  End
EndEngine
eor