Example: NBO analysis: NMR spin-spin coupling
*********************************************

"Download CPL_CH3OH_NBO.run"

   #!/bin/sh


   # Example shows an NBO analysis of an NMR spin-spin coupling constants
   # calculation for CH3 OH.

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



   AMS_JOBNAME=scalar $AMSBIN/ams <<eor
   System
     atoms
        O       0.151078120000      -0.158942890000      -0.184382010000
        H       0.762854510000       0.480823600000       0.187867830000
        C       0.654254930000      -1.481762230000       0.026343630000
        H       1.616760580000      -1.581906770000      -0.455670800000
        H      -0.035909520000      -2.200223490000      -0.393433960000
        H       0.761359880000      -1.661537720000       1.087000640000
     end
   end

   Task SinglePoint

   Engine ADF
     aomat2file
     beckegrid
       quality good
     end
     fullfock
     basis
       core None
       type DZP
     end
     relativity
       level scalar
       formalism ZORA
     end
     save TAPE15
     symmetry nosym
     xc
       lda SCF VWN
     end
   EndEngine
   eor

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


   rm -f adfnbo.kf

   $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

   # run adfnbo in READ mode: prepare locorb on TAPE21

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

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

   ##### end gennbo

   ## end scalar and gennbo run, now do the coupling constant

   $AMSBIN/cpl <<eor
     adffile scalar.results/adf.rkf
     nmrcoupling
       xalpha
       dso
       pso
       sd
       scf converge=1e-5 iterations=10
       contributions 1e19 nbo
       nuclei 3  5 6
     end
   eor

   # redo the coupling constant without the SD term

   rm -f TAPE10 TAPE15 TAPE13

   $AMSBIN/cpl <<eor
     adffile scalar.results/adf.rkf
     nmrcoupling
       xalpha
       dso
       pso
       scf converge=1e-5 iterations=10
       contributions 1e19 nbo
       nuclei 3  5 6
     end
   eor


   ### scalar CPL done, redo computation with spin-orbit coupling
   for f in TAPE*; do rm -f $f ; done

   AMS_JOBNAME=spinorbit $AMSBIN/ams <<eor
   System
     atoms
        O       0.151078120000      -0.158942890000      -0.184382010000
        H       0.762854510000       0.480823600000       0.187867830000
        C       0.654254930000      -1.481762230000       0.026343630000
        H       1.616760580000      -1.581906770000      -0.455670800000
        H      -0.035909520000      -2.200223490000      -0.393433960000
        H       0.761359880000      -1.661537720000       1.087000640000
     end
   end

   Task SinglePoint

   Engine ADF
     beckegrid
       quality good
     end
     basis
       core None
       type DZP
     end
     noprint sfo
     relativity
       level spin-orbit
       formalism ZORA
     end
     symmetry nosym
     xc
       lda SCF VWN
     end
   EndEngine
   eor


   ## end spinorbit run, now do the coupling constant

   $AMSBIN/cpl <<eor
     adffile spinorbit.results/adf.rkf
     nmrcoupling
       xalpha
       dso
       pso
       sd
       scf converge=1e-5 iterations=10
       contributions 1e19 nbo
       nuclei 3  5 6
     end
   eor

