Example: NBO analysis: NMR chemical shift
*****************************************

"Download CH4_nmrnbo.run"

   #! /bin/sh


   # Example shows an NBO analysis of an NMR shielding calculation for CH4.

   # Some keywords are necessary because of the NBO analysis afterwards. A 'Good'
   # integration grid is used. First the scalar relativistic calculation is
   # performed and the scalar relativistic localized orbitals are made. Next the
   # spin-orbit coupled ADF calculation is done, and a calculation of NMR shielding
   # constants is performed with an analysis in scalar relativistic localized
   # orbitals.


   AMS_JOBNAME=Scalar $AMSBIN/ams <<eor
   System
     atoms
        C  0.0000  0.0000  0.0000
        H  0.6316  0.6316  0.6316
        H  0.6316 -0.6316 -0.6316
        H -0.6316  0.6316 -0.6316
        H -0.6316 -0.6316  0.6316
     end
   end

   Task SinglePoint

   Engine ADF
     aomat2file
     beckegrid
       quality good
     end
     fullfock
     basis
       core None
       type DZP
     end
     save TAPE15
   EndEngine
   eor

   ###### end scalar, run gennbo ##########

   $AMSBIN/adfnbo <<eor
     ADFfile Scalar.results/adf.rkf
     TAPE15file Scalar.results/TAPE15
     write
     spherical
     :: read
     fock
   eor

   rm -f adfnbo.37 adfnbo.39 adfnbo.49 adfnbo.48
   $AMSBIN/gennbo6 FILE47

   # run adfnbo in COPY mode

   $AMSBIN/adfnbo <<eor
     ADFfile Scalar.results/adf.rkf
     TAPE15file Scalar.results/TAPE15
     spherical
     fock
     copy
   eor

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

   ##### end gennbo

   AMS_JOBNAME=NOSYM $AMSBIN/ams <<eor
   System
     atoms
        C  0.0000  0.0000  0.0000
        H  0.6316  0.6316  0.6316
        H  0.6316 -0.6316 -0.6316
        H -0.6316  0.6316 -0.6316
        H -0.6316 -0.6316  0.6316
     end
   end

   Task SinglePoint

   Engine ADF
     beckegrid
       quality good
     end
     basis
       core None
       type DZP
     end
     noprint sfo
     save TAPE10
     symmetry nosym
   EndEngine
   eor

   $AMSBIN/nmr <<eor
     adffile NOSYM.results/adf.rkf
     tape10file NOSYM.results/TAPE10
     fakeso
     nmr
      atoms 2 1 
      u1k best 
      out iso tens
     end
     analysis
      print 0.01
      canonical
      nbo
      components
     end
   eor

   ### scalar done, redo computation with spin-orbit coupling

   AMS_JOBNAME=Spinorbit $AMSBIN/ams <<eor
   System
     atoms
        C  0.0000  0.0000  0.0000
        H  0.6316  0.6316  0.6316
        H  0.6316 -0.6316 -0.6316
        H -0.6316  0.6316 -0.6316
        H -0.6316 -0.6316  0.6316
     end
   end

   Task SinglePoint

   Engine ADF
     beckegrid
       quality good
     end
     basis
       core None
       type DZP
     end
     noprint sfo
     relativity
       level spin-orbit
     end
     save TAPE10
     symmetry nosym
   EndEngine
   eor


   $AMSBIN/nmr <<eor
     adffile Spinorbit.results/adf.rkf
     tape10file Spinorbit.results/TAPE10
     nmr
      atoms 2 1 
      u1k best 
      out iso tens
     end
     analysis
      print 0.01
      canonical
      nbo
      components
     end
   eor
