#! /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 $ADFRESOURCES/ZORA directory
# == non-relativistic ==
$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
eor
rm TAPE21 logfile
# == scalar relativistic ZORA ==
# 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
eor
rm TAPE21 logfile
# == 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 $ADFRESOURCES/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.
$ADFBIN/adf <<eor
Atoms
H 0 0 0
I 0 0 1.609
End
qtens
xc
hartreefock
end
Relativistic Spinorbit ZORA
BeckeGrid
Quality good
End
Basis
Type TZ2P
Core None
End
eor
rm TAPE21 logfile
# == Relativistic Spinorbit ZORA with no symmetry ==
# Should give the same results as with symmetry.
$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
eor
rm TAPE21 logfile