#! /bin/sh
# This example shows that the pEDA formalism can be applied to
# molecules. Here, there is no periodic boundary condition
# necessary. Hence, charged fragments or final molecules can be
# investigated!
#
#
# Fragment 1 is the [PtCl4]2- fragment
#
#
AMS_JOBNAME=Frag1 $ADFBIN/ams <<eor
Task SinglePoint
System
ATOMS
Pt 0.0 0.0 0.0
Cl 0.0 -2.308048739 0.0
Cl 0.0 2.308048739 0.0
Cl -2.308048739 0.0 0.0
Cl 2.308048739 0.0 0.0
END
Charge -2
End
Engine Band
TITLE PtCl4 2- fragment
Relativity
Level Scalar
End
Basis
Type DZP
Core Large
End
XC
GGA Becke Perdew
END
UseSymmetry False
EndEngine
eor
#
#
# Fragment 2 is the H2 fragment
#
#
AMS_JOBNAME=Frag2 $ADFBIN/ams <<eor
Task SinglePoint
System
ATOMS
H 0.0 0.0 3.84182655
H 0.0 0.0 2.952808836
END
End
Engine Band
TITLE H2 fragment
Relativity
Level Scalar
End
Basis
Type DZP
Core Large
End
XC
GGA Becke Perdew
END
UseSymmetry False
EndEngine
eor
#
#
# The energy decomposition run for the complex ([PtCl4]H2)2- complex
#
#
$ADFBIN/ams <<eor
Task SinglePoint
System
ATOMS
Pt 0.0 0.0 0.0
Cl 0.0 -2.308048739 0.0
Cl 0.0 2.308048739 0.0
Cl -2.308048739 0.0 0.0
Cl 2.308048739 0.0 0.0
H 0.0 0.0 2.952808836
H 0.0 0.0 3.84182655
END
Charge -2
End
Engine Band
Relativity
Level Scalar
End
Basis
Type DZP
Core Large
End
XC
GGA Becke Perdew
END
fragment
filename Frag1.results/band.rkf
AtomMapping
1 1
2 2
3 3
4 4
5 5
End
end
fragment
filename Frag2.results/band.rkf
AtomMapping
1 7
2 6
End
end
PEDA
UseSymmetry False
EndEngine
eor