#! /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
AMS_JOBNAME=HgI2_$f $AMSBIN/ams <