示例:hartree-fock:嗨

Download HI_EFG.run

#! /bin/sh


# Example shows a Hartree-Fock calculation with a non-relativistic, scalar relativistic ZORA,
# and a spin-orbit coupled ZORA Hamiltonian. In this case ADF also calculates
# the electric field gradient (EFG) at the H and I nuclei (keyword QTENS).

# First the non-relativistic calculation.
# Note that in this case the all-electron basis sets are obtained from the $AMSRESOURCES/ADF/ZORA directory

# == non-relativistic ==


AMS_JOBNAME=NR $AMSBIN/ams <<eor
System
  atoms
     H 0 0 0
     I 0 0 1.609
  end
end

Task SinglePoint

Engine ADF
  beckegrid
    quality good
  end
  basis
    core None
    type ZORA/TZ2P
    CreateOutput Yes
  end
  qtens
  xc
    hartreefock
  end
EndEngine
eor


# == scalar relativistic ZORA ==

# Next the scalar relativistic ZORA calculation. Note that in this case the all-electron basis sets are
# also obtained from the $AMSRESOURCES/ADF/ZORA directory, but this is default place where the key BASIS will
# search for basis sets in case of ZORA. ADF will also calculate the EFG including the small component density,
# also called SR ZORA-4.

AMS_JOBNAME=SR $AMSBIN/ams <<eor
System
  atoms
     H 0 0 0
     I 0 0 1.609
  end
end

Task SinglePoint

Engine ADF
  beckegrid
    quality good
  end
  basis
    core None
    type TZ2P
    CreateOutput Yes
  end
  qtens
  relativity
    level scalar
    formalism ZORA
  end
  xc
    hartreefock
  end
EndEngine
eor



# == Relativistic Spinorbit ZORA ==

# Next the spin-orbit coupled relativistic ZORA calculation. Note that in this case the all-electron basis sets are
# also obtained from the $AMSRESOURCES/ADF/ZORA directory, but again this is default place where the key BASIS will search
# for basis sets in case of ZORA. ADF will calculate the EFG including the small component density, also called ZORA-4.

AMS_JOBNAME=SO $AMSBIN/ams <<eor
System
  atoms
     H 0 0 0
     I 0 0 1.609
  end
end

Task SinglePoint

Engine ADF
  beckegrid
    quality good
  end
  basis
    core None
    type TZ2P
    CreateOutput Yes
  end
  qtens
  relativity
    level spin-orbit
    formalism ZORA
  end
  xc
    hartreefock
  end
EndEngine
eor


# == Relativistic Spinorbit ZORA with no symmetry ==

# Should give the same results as with symmetry.

AMS_JOBNAME=SO_nosym $AMSBIN/ams <<eor
System
  atoms
     H 0 0 0
     I 0 0 1.609
  end
end

Task SinglePoint

Engine ADF
  beckegrid
    quality good
  end
  basis
    core None
    type TZ2P
    CreateOutput Yes
  end
  qtens
  relativity
    level spin-orbit
    formalism ZORA
  end
  symmetry nosym
  xc
    hartreefock
  end
EndEngine
eor