Example: NBO analysis: adfnbo, gennbo
*************************************

"Download H2O_ADFNBO.run"

   #! /bin/sh


   # Dr. Autschbach, SCM, and Prof. Weinhold have collaborated to prepare a simple
   # in put file generator, called adfnbo, for the GENNBO program of Prof.
   # Weinholds Natural Bond Orbital (NBO) 6.0 package: http://nbo6.chem.wisc.edu
   # The GENNBO executable is included in the ADF distribution and can be enabled
   # via the license file ( info@scm.com).


   $AMSBIN/ams <<eor
   System
     atoms
        O         0.000000    0.000000    0.000000
        H         0.900000    0.000000    0.000000
        H        -0.156283    0.886327    0.000000
     end
   end

   Task SinglePoint

   Engine ADF
     aomat2file
     fullfock
     basis
       core NONE
       type DZ
     end
     save TAPE15
     symmetry NOSYM
     title simple NBO example for water
   EndEngine
   eor

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

   # A File named FILE47 is generated by adfnbo which is an input file for the
   # general NBO program gennbo. ADF needs to write some data to file, which is
   # done by including these keywords in the adf input file:


   # == GENNBO ==

   # Next a brief summary of the capabilities of GENNBO is given (by Prof.
   # Weinhold). GENNBO implements most capabilities of the full NBO 6.0 program
   # suite as described on the NBO website: http://nbo6.chem.wisc.edu These include
   # determination of natural atomic orbitals (NAOs), bond orbitals (NBOs), and
   # localized MOs (NLMOs), as well as the associated NPA (atomic charges and
   # orbital populations) and NRT (resonance structures, weightings, bond orders)
   # valence descriptors, for a wide variety of uncorrelated and correlated
   # (variational, perturbative, or density functional) theoretical levels. GENNBO-
   # supported options include all keywords except those explicitly requiring
   # interactive communication with the host electronic structure system (viz.,
   # $DEL deletions, NEDA, NCS, NJC). The GENNBO program typically sits
   # conveniently on the PC desktop, ready to analyze (or re-analyze at will, with
   # altered options) the final results of a complex ADF calculation performed on a
   # remote cluster.

   # GENNBO 'communicates' with the original ADF calculation through an archive
   # file (JOB.47 file, preserving all necessary details of the final density) that
   # is initially generated by ADF and subsequently becomes the input file for
   # GENNBO. The .47 file contains a standard $NBO ... $END keylist that can be
   # edited with a standard word processor or text editor to include chosen NBO
   # keyword options, just as though they might have appeared in the original input
   # stream of an interactive ADFNBO run. The stand-alone GENNBO program therefore
   # allows many alternative NBO analysis options to be explored at leisure,
   # without costly re-calculation of the wave function.

   # Using the GENNBO executable is possible only if NBO6 is enabled in your
   # license file by SCM (info@scm.com). In that case you will get access to an
   # NBO 6.0 manual in electronic form that explains in detail how GENNBO can be
   # used and how the output should be interpreted.


   $AMSBIN/adfnbo <<eor
     ADFfile ams.results/adf.rkf
     TAPE15file ams.results/TAPE15
     write
     fock
     spherical
     NBOkeylist BNDIDX NBONLMO=W AONBO=W AONLMO=W NLMOMO=W NAOMO=PVAL NRT STERIC CMO 3CBOND DIST
   eor

   echo " "
   echo " "
   echo "Contents of FILE47 ="
   echo " "
   echo " "
   cat FILE47

   $AMSBIN/gennbo6 FILE47

   echo " "
   echo " "
   echo "Contents of adfnbo.37 = "
   echo " "
   echo " "
   cat adfnbo.37

   echo " "
   echo " "
   echo "Contents of adfnbo.39 ="
   echo " "
   echo " "

   cat adfnbo.39

   echo " "
   echo " "
   echo "Contents of adfnbo.49 ="
   echo " "
   echo " "
   cat adfnbo.49

