# Example: Hartree-Fock: HI¶

Download HI_EFG.run

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 $ADFRESOURCES/ZORA directory. $ADFBIN/adf << eor
Atoms
H 0 0 0
I 0 0 1.609
End
qtens
xc
hartreefock
end
BeckeGrid
Quality good
End
Basis
Type ZORA/TZ2P
Core None
End
End input
eor


Next the scalar relativistic ZORA calculation. Note that in this case the all-electron basis sets are also obtained from the $ADFRESOURCES/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. $ADFBIN/adf << eor
Atoms
H 0 0 0
I 0 0 1.609
End
qtens
xc
hartreefock
end
Relativistic  Scalar ZORA
BeckeGrid
Quality good
End
Basis
Type TZ2P
Core None
End
End input
eor


Next the spin-orbit coupled relativistic ZORA calculation. Note that in this case the all-electron basis sets are also obtained from the $ADFRESOURCES/ZORA directory, but again this is default place where the key BASIS will search for basis sets in case of ZORA. If one calculates this molecule with symmetry nosym, ADF will also calculate the EFG including the small component density, also called ZORA-4. $ADFBIN/adf << eor
Atoms
H 0 0 0
I 0 0 1.609
End
qtens
xc
hartreefock
end
Relativistic  Spinorbit ZORA
symmetry nosym
BeckeGrid
Quality good
End
Basis
Type TZ2P
Core None
End
End input
eor