Example: Calculation of overlap of primitive basis functions
************************************************************

"Download CalcOverlapOnly.run"

   #! /bin/sh


   # Example for calculating overlaps of primitive basis functions for almost
   # coinciding nuclear coordinates, using the key CALCOVERLAPONLY. ADF will stop
   # after the calculation of these overlaps. The overlap is printed in the output,
   # but is also present on TAPE15 in binary format in Matrices%Smat.
   # Could be useful for external programs like SHARC.

   $AMSBIN/ams <<eor
   System
     atoms
        C     0.1662008   -0.0114225   0.0220295  region=one
        S     1.7387976    0.003246   -0.0021948  region=one
        H    -0.3207087    0.9655128  -0.0963368  region=one
        H    -0.479404    -0.9324828  -0.0963367  region=one
        C     0.167746    -0.0109425   0.0203042  region=two 
        S     1.7382268    0.002927   -0.0020154  region=two 
        H    -0.329981     0.9728265  -0.0893183  region=two 
        H    -0.4704213   -0.9353924  -0.088502   region=two
     end
     # Prevents AMS from stopping in case of almost-coinciding nuclei
     AllowCloseAtoms True
   end

   Task SinglePoint

   Engine ADF
     Title CH2S overlap of near identical geometries
     CalcOverlapOnly
     Basis
       Type DZP
       Core None
     End
     Print SMAT
     Save TAPE15
   EndEngine

   eor
