Example: Total Energy calculation: H2O¶

#! /bin/sh


# If the TOTALENERGY is included the total energy will be calculated.

# ADF normally does not calculate the total energy of a system (the energy wrt bare nuclei and free electrons).
# However, ADF calculates the energy of the system with respect to fragment energies.
# By default, these fragments are the spherical spin-restricted neutral atoms, but one can also use larger fragments

# This example performs single point runs for H2O with PBE/DZP with frozen
# cores and all-electron and B3LYP/DZP with all-electron and HARTREEFOCK/DZP
# with all-electron The tests run in C(2v) symmetry. Integration quality is good
# which should give total energies accurate at least up to 10^-4 atomic units.
# The key EXACTDENSITY is used for higher accuracy of the results.

# Note that only energy difference comparisons are meaningful. These are the
# only energies that play a role in chemistry of course, and for this one does
# not need total energies.

# Remark: an earlier version of this example contained the undocumented key NOTOTEN.
# If one uses this undocumented key NOTOTEN the bond energy is not calculated.
# This may lead to an error in the AMS calculation.


# ----------------------------
# H2O PBE/DZP with frozen core
# ----------------------------

AMS_JOBNAME=FrozenCore $AMSBIN/ams <<eor
System
  atoms
     O        0.00000        0.00000        0.00000
     H        0.00000       -0.68944       -0.57851
     H        0.00000        0.68944       -0.57851
  end
end

Task SinglePoint

Engine ADF
  title H2O PBE/DZP (frozen core) single point calculation
  eprint
    scf NOPOP
    sfo NOEIG NOOVL NOORBPOP
  end
  exactdensity
  basis
    core Small
    type DZP
  end
  noprint BAS FUNCTIONS
  numericalquality Good
  totalenergy
  xc
    gga PBE
  end
  Relativity
    Level None
  End
EndEngine
eor


# ------------------------
# H2O PBE/DZP all-electron
# ------------------------

AMS_JOBNAME=AllElectron $AMSBIN/ams <<eor
System
  atoms
     O        0.00000        0.00000        0.00000
     H        0.00000       -0.68944       -0.57851
     H        0.00000        0.68944       -0.57851
  end
end

Task SinglePoint

Engine ADF
  title H2O PBE/DZP (all-electron) single point calculation
  eprint
    scf NOPOP
    sfo NOEIG NOOVL NOORBPOP
  end
  exactdensity
  basis
    core None
    type DZP
  end
  noprint BAS FUNCTIONS
  numericalquality Good
  totalenergy
  xc
    gga PBE
  end
  Relativity
    Level None
  End
EndEngine
eor

# --------------------------
# H2O B3LYP/DZP all-electron
# --------------------------

AMS_JOBNAME=B3LYP $AMSBIN/ams <<eor
System
  atoms
     O        0.00000        0.00000        0.00000
     H        0.00000       -0.68944       -0.57851
     H        0.00000        0.68944       -0.57851
  end
end

Task SinglePoint

Engine ADF
  title H2O B3LYP/DZP (all-electron) single point calculation
  beckegrid
    quality good
  end
  eprint
    scf NOPOP
    sfo NOEIG NOOVL NOORBPOP
  end
  exactdensity
  basis
    core None
    type DZP
  end
  noprint BAS FUNCTIONS
  totalenergy
  xc
    hybrid B3LYP
  end
  zlmfit
    quality good
  end
  Relativity
    Level None
  End
EndEngine
eor

# --------------------------------
# H2O HARTREEFOCK/DZP all-electron
# --------------------------------

AMS_JOBNAME=HF $AMSBIN/ams <<eor
System
  atoms
     O        0.00000        0.00000        0.00000
     H        0.00000       -0.68944       -0.57851
     H        0.00000        0.68944       -0.57851
  end
end

Task SinglePoint

Engine ADF
  title H2O HARTREEFOCK/DZP (all-electron) single point calculation
  beckegrid
    quality good
  end
  eprint
    scf NOPOP
    sfo NOEIG NOOVL NOORBPOP
  end
  exactdensity
  basis
    core None
    type DZP
  end
  noprint BAS FUNCTIONS
  totalenergy
  xc
    hartreefock
  end
  zlmfit
    quality good
  end
  Relativity
    Level None
  End
EndEngine
eor