Example: Mobile Block Hessian (MBH): Ethanol
********************************************

"Download MBH_Ethanol.run"

   #! /bin/sh


   # A frequency calculation is performed using the mobile block Hessian (MBH)
   # method. The coordinates in the ATOMS section can be the partially optimized
   # coordinates (or the fully optimized coordinates would work too).


   AMS_JOBNAME=Ethanol_MBH $AMSBIN/ams <<eor
   System
     atoms
        C      -0.029587   -0.006554    0.008124
        H      -0.087498   -0.025163    1.109913
        H       1.027473   -0.056237   -0.302751
        H      -0.565305   -0.891154   -0.376242
        C      -0.694908    1.238909   -0.501807
        H      -0.670258    1.265092   -1.608847
        O      -2.069894    1.175059   -0.017251
        H      -0.182335    2.138977   -0.109315
        H      -2.586972    1.972802   -0.317216
     end
   end

   Task SinglePoint
   Properties
       NormalModes True
   End
   NormalModes
       Displacements Block
       BlockDisplacements
           BlockAtoms 1 2 3 4
       End
   End


   Engine ADF
     title ethanol: second derivatives with MBH approach. CH3 is treated as a rigid block
     numericalquality good
     scf
       converge 1.0e-8
     end
     symmetry nosym
   EndEngine
   eor


   # For comparison in this example also a calculation is performed without any
   # restrictions.


   AMS_JOBNAME=Ethanol_full $AMSBIN/ams <<eor
   System
     atoms
        C      -0.029587   -0.006554    0.008124
        H      -0.087498   -0.025163    1.109913
        H       1.027473   -0.056237   -0.302751
        H      -0.565305   -0.891154   -0.376242
        C      -0.694908    1.238909   -0.501807
        H      -0.670258    1.265092   -1.608847
        O      -2.069894    1.175059   -0.017251
        H      -0.182335    2.138977   -0.109315
        H      -2.586972    1.972802   -0.317216
     end
   end

   Task SinglePoint
   Properties
       NormalModes True
   End

   Engine ADF
     title ethanol: complete vibrational spectrum, compare with MBH above
     numericalquality good
   EndEngine
   eor
