Example: NBO analysis: EFG
**************************

"Download AlCl3_efgnbo.run"

   #! /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.

   # Note added: recommended is not to include the key 'TESTJOB' in the adfnbo input
   # for larger calculations. The key TESTJOB will include the NRT key in FILE47.
   # The calculation of NRT (natural resonance theory) can be very expensive
   # for larger systems (or may fail to converge)

   AMS_JOBNAME=first $AMSBIN/ams <<eor
   System
     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
   end

   Task SinglePoint

   Engine ADF
     aomat2file
     aoresponse
       efg atom=1 nbo=true
     end
     beckegrid
       quality good
     end
     fullfock
     basis
       core none
       type TZP
     end
     qtens
     save TAPE15
     symmetry NOSYM
     xc
       gga revPBE
       lda vwn
     end
     Relativity 
       Level None
     End
   EndEngine
   eor

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


   $AMSBIN/adfnbo <<eor
    adffile first.results/adf.rkf
    TAPE15file first.results/TAPE15
    write
    spherical
    fock
    TESTJOB
   eor

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

   $AMSBIN/gennbo6 FILE47

   $AMSBIN/adfnbo <<eor
    adffile first.results/adf.rkf
    TAPE15file first.results/TAPE15
    copy
    spherical
    fock
    TESTJOB
   eor

   $AMSBIN/adfnbo <<eor
    adffile first.results/adf.rkf
    TAPE15file first.results/TAPE15
    read
    spherical
    fock
    TESTJOB
   eor

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

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

   AMS_JOBNAME=second  $AMSBIN/ams <<eor
   System
     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
   end

   Task SinglePoint

   Engine ADF
     aoresponse
       efg
         atom 1
         nbo true
       end
     end
     beckegrid
       quality good
     end
     basis
       core none
       type TZP
     end
     qtens
     symmetry NOSYM
     xc
       gga revPBE
       lda vwn
     end
     Relativity 
       Level None
     End
   EndEngine
   eor

