#!/bin/sh
# MP2 results are calculated for I2 and the open shell atom I, such
# that the atomization energy of I2 can be calculated.
# The relativistic RA-X2C method is used and spin-orbit coupling is included.
# Remark: the atomization energy will be almost the same if one would compare
# the results for the relativistic methods ZORA, X2C, and RA-X2C in case
# spin-orbit coupling is included.
AMS_JOBNAME=I2 $AMSBIN/ams <<eor
System
atoms
I 0 0 1.333
I 0 0 -1.333
end
end
Task SinglePoint
engine ADF
Basis
Type TZ2P
Core None
End
relativity
level spin-orbit
formalism RA-X2C
end
xc
mp2
end
endengine
eor
AMS_JOBNAME=I_SO $AMSBIN/ams <<eor
System
atoms
I 0.0 0.0 0.0
end
end
Task SinglePoint
engine ADF
Basis
Type TZ2P
Core None
End
relativity
level spin-orbit
formalism RA-X2C
SpinOrbitMagnetization NonCollinear
end
unrestricted
occupations integeraufbau
symmetry nosym
xc
mp2
end
endengine
eor