# Example: Hartree-Fock: HI¶

```
#! /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
```