#! /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