Example: ZORA, X2C and RA-X2C: HgI2 = Hg + I2¶

#! /bin/sh

# The scalar relativistic ZORA, scalar relativistic X2C, and scalar relativistic
# RA-X2C are compared in this example for the bond dissociation energy of HgI2
# in Hg and I2. The division between scalar and spin-orbit relativistic effects
# is somewhat arbitrary and depends on the method of separation. Thus the scalar
# relativistic results of X2C and RA-X2C will be different even in the basis set
# limit. However, the differences for bond energies are not so large. The
# results for scalar relativistic ZORA are often closer to scalar relativistic
# RA-X2C, than to scalar relativistic X2C.

for f in "ZORA" "X2C" "RA-X2C"
do

$ADFBIN/adf <<eor
ATOMS
 Hg 0 0  0
 I  0 0  2.554
 I  0 0 -2.554
END
Basis
Type ZORA/DZ
Core None
End
numericalquality good
xc
 gga bp86
end
relativistic scalar $f
eor
rm TAPE21 logfile

$ADFBIN/adf <<eor
ATOMS
 I  0 0  1.333
 I  0 0 -1.333
END
Basis
Type ZORA/DZ
Core None
End
numericalquality good
xc
 gga bp86
end
relativistic scalar $f
eor
rm TAPE21 logfile

done