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 $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