HI: Hartree-Fock

Sample directory: adf/HI_EFG/

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
integration 5
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
integration 5
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
integration 5
Basis
 Type TZ2P
 Core None
End
End input
eor