#!/bin/sh
# With the key BONDORDER a bond order analysis is performed based on SFOs. Note
# that symmetry used in the calculation should be NOSYM.
$ADFBIN/adf <<eor
title benzene BP/SZ bondorders tol=0.05
atoms Z-matrix
C 0 0 0
C 1 0 0 1.38476576
C 2 1 0 1.38476576 120.0
C 3 2 1 1.38476576 120.0 0.0
C 4 3 2 1.38476576 120.0 0.0
C 5 4 3 1.38476576 120.0 0.0
H 2 1 3 1.07212846 120.0 180.0
H 3 2 4 1.07212846 120.0 180.0
H 4 3 5 1.07212846 120.0 180.0
H 5 4 3 1.07212846 120.0 180.0
H 6 5 4 1.07212846 120.0 180.0
H 1 2 3 1.07212846 120.0 180.0
end
basis
Type SZ
Core None
end
symmetry NOSYM
xc
gga becke perdew
end
bondorder tol=0.05 printall
noprint sfo
eor
mv TAPE21 benzene.t21
rm logfile
$ADFBIN/adf <<eor
title ethylene BP/SZ bondorders-standard output
atoms
C 0.0000 0.0000 0.0000
C 1.3319 0.0000 0.0000
H -0.5723 0.9299 0.0000
H -0.5725 -0.9297 0.0000
H 1.9043 0.9298 0.0000
H 1.9042 -0.9298 0.0000
end
basis
Type SZ
Core None
end
symmetry NOSYM
xc
gga becke perdew
end
bondorder
noprint sfo
eor
mv TAPE21 ethelene.t21
rm logfile
$ADFBIN/adf <<eor
title Cr2 BP/TZP - bondorder - standard printout
atoms
Cr 0.0 0.0 -0.8
Cr 0.0 0.0 0.8
end
basis
Type TZP
Core None
end
symmetry NOSYM
xc
gga becke perdew
end
geometry
Converge grad=0.0001
end
bondorder
noprint sfo
eor
mv TAPE21 Cr2.t21
rm logfile
$ADFBIN/adf <<eor
title Mo2 BP/TZP - bondorder - standard printout
atoms
Mo 0.0 0.0 -1.0
Mo 0.0 0.0 1.0
end
basis
Type TZP
Core Small
end
symmetry NOSYM
relativistic scalar ZORA
xc
gga becke perdew
end
geometry
end
bondorder
noprint sfo
eor
mv TAPE21 Mo2.t21
rm logfile
$ADFBIN/adf <<eor
title NaCl BP/TZP - bondorder - standard printout
atoms
Na 0.0 0.0 0.0
Cl 0.0 0.0 2.377
end
basis
Type DZP
Core None
end
symmetry NOSYM
xc
gga becke perdew
end
bondorder printall
noprint sfo
eor
mv TAPE21 NaCl.t21
rm logfile