#!/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