#! /bin/sh

# Example shows an NBO analysis of an EFG calculation for AlCl3 .

# In the ADF input one then needs to include the QTENS (EFG calculation) and
# include the subkey EFG of the key AORESPONSE. The BeckeGrid quality is good,
# which may be needed to accurately calculate core properties. Other keywords
# are necessary because of the NBO analysis afterwards. Note that ADF, ADFNBO,
# and GENNBO have to run several times.


$ADFBIN/adf <<eor
Title AlCl3

atoms
 Al      0.000000      0.000000     -0.237368
 Cl      1.808813      0.000000      0.807083
 Cl      0.000000      0.000000     -2.326083
 Cl     -1.808813      0.000000      0.807083
End

xc
 lda vwn
 gga revPBE
end

Symmetry NOSYM

BeckeGrid
 Quality good
End

Basis
 Type TZP
 Core none
End

Aoresponse
 efg 1 nbo
end

qtens

save TAPE15
FULLFOCK
AOMAT2FILE

eor


# end ADF, run gennbo
# ===================


$ADFBIN/adfnbo <<eor
 write
 spherical
 fock
TESTJOB
eor

rm -f adfnbo.37 adfnbo.39 adfnbo.49 adfnbo.48

$ADFBIN/gennbo6 FILE47

$ADFBIN/adfnbo <<eor
 copy
 spherical
 fock
TESTJOB
eor

$ADFBIN/adfnbo <<eor
 read
 spherical
 fock
TESTJOB
eor

rm -f adfnbo.37 adfnbo.39 adfnbo.49 adfnbo.48


# end gennbo, rerun ADF with NBO property analysis
# ================================================

rm -f TAPE21 TAPE13 TAPE15

$ADFBIN/adf <<eor
Title AlCl3

atoms
 Al      0.000000      0.000000     -0.237368
 Cl      1.808813      0.000000      0.807083
 Cl      0.000000      0.000000     -2.326083
 Cl     -1.808813      0.000000      0.807083
End

xc
 lda vwn
 gga revPBE
end

Symmetry NOSYM

BeckeGrid
 quality good
End

Basis
 Type TZP
 Core none
 End

Aoresponse
 efg 1 nbo
end

qtens

eor