Example: NBO analysis: EFG

Download AlCl3_efgnbo.run

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
Aoresponse
 efg 1 nbo
end
qtens
save TAPE15
FULLFOCK
AOMAT2FILE
END INPUT
eor

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

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

$ADFBIN/gennbo6 FILE47

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

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

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

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
End Input
eor