# Example: Analysis of NaCl using ionic fragments: Na+ and Cl-¶

Download NaCl_ionicbonding.run

#! /bin/sh

# This example illustrates advanced usage of the bond energy decomposition

# This example shows the energy decomposition analysis of NaCl with
# ionic fragments: Na+ and Cl-
# See also the example with neutral fragments: Na and Cl, both open shell atoms
#
# If the key REMOVEALLFRAGORBITALS is used one can approximately
# see what the electrostatic effect is on the fragment orbitals if one places
# the two ions together.
#
# Another way to see what the electrostatic effect is on the fragment orbitals is
# to use the key 'PRINT FMATSFO' in the full molecule calculation, where one can
# look at the expectation value of the Fock matrix of a fragment orbital in the
# presence of the other fragment.

AMS_JOBNAME=Cl_min $AMSBIN/ams <<eor System atoms Cl 0.0 0.0 0.0 end charge -1 end Task SinglePoint Engine ADF basis core None type TZ2P CreateOutput Yes end numericalquality Good relativity level scalar formalism ZORA end xc gga BECKE PERDEW end EndEngine eor AMS_JOBNAME=Na_plus$AMSBIN/ams <<eor
System
atoms
Na 0.0 0.0 0.0
end
charge 1
end

basis
core None
type TZ2P
CreateOutput Yes
end
numericalquality Good
relativity
level scalar
formalism ZORA
end
xc
gga BECKE PERDEW
end
EndEngine
eor

AMS_JOBNAME=NaCl_es $AMSBIN/ams <<eor System atoms Na 0.0 0.0 0.0 adf.f=Na Cl 0.0 0.0 2.361 adf.f=Cl end end Task SinglePoint Engine ADF eprint orbpop 20 20 end sfo eig ovl end fragments Na Na_plus.results/adf.rkf Cl Cl_min.results/adf.rkf end numericalquality Good relativity level scalar formalism ZORA end removeallfragvirtuals title ionic bonding xc gga BECKE PERDEW end EndEngine eor AMS_JOBNAME=NaCl$AMSBIN/ams <<eor
System
atoms
end
end

eprint
orbpop 20  20
end
sfo eig ovl
end
fragments