Example: B3LYP: H2PO
********************

"Download H2PO_B3LYP.run"

   #! /bin/sh


   # Example shows an unrestricted B3LYP calculation. In this case ADF also
   # calculates the hyperfine interactions at H, P, and O nuclei (keyword ESR).

   # The 'RIHartreeFock%DependencyThreshold' key is set to 1E-4. 
   # One should check that the results remain reliable if one uses a smaller value
   # for the DependencyThreshold key.


   AMS_JOBNAME=TZ2P $AMSBIN/ams <<eor
   System
     atoms
        O   1.492  0.000  0.000
        P   0.000  0.000  0.000
        H  -0.600 -0.650  1.100
        H  -0.600 -0.650 -1.100
     end
   end

   Task SinglePoint

   Engine ADF
     title hfs H2PO B3LYP TZ2P
     esr
     end
     basis
       core None
       type TZ2P
     end
     numericalquality good
     rihartreefock
       dependencythreshold 1E-4
       quality Normal
     end
     spinpolarization 1
     unrestricted
     xc
       hybrid B3LYP
     end
   EndEngine
   eor



   # For the hyperfine interactions it is important to use all-electron basis sets
   # on the interesting nuclei. One can get more accurate results if one uses a
   # larger basis set, like the QZ4P basis set, which is present in the
   # $AMSRESOURCES/ADF/ZORA directory. 


   AMS_JOBNAME=QZ4P $AMSBIN/ams <<eor
   System
     atoms
        O   1.492  0.000  0.000
        P   0.000  0.000  0.000
        H  -0.600 -0.650  1.100
        H  -0.600 -0.650 -1.100
     end
   end

   Task SinglePoint

   Engine ADF
     title hfs H2PO B3LYP QZ4P
     esr
     end
     basis
       core None
       type ZORA/QZ4P
     end
     numericalquality good
     rihartreefock
       dependencythreshold 1E-4
       quality Normal
     end
     spinpolarization 1
     unrestricted
     xc
       hybrid B3LYP
     end
   EndEngine
   eor

   # The QZ4P results for the isotropic value of the A-tensor are approximately:
   # -24.61 MHz for 17O, 957.33 MHz for 31P, and 110.83 MHz for 1H.

   # You may want to compare the results with previous B3LYP results by N. R.
   # Brinkmann and I. Carmichael, J. Phys. Chem. A (2004), 108, 9390-9399, which
   # give for the Isotropic Fermi Contact Couplings (MHz) for the 2 A' State of H2
   # PO using B3LYP, with an aug-cc-pCVQZ basis set: -24.24 MHz for 17O, 963.33
   # MHz for 31P, and 111.51 MHz for 1H.

