Example: Range-separated functional CAMY-B3LYP: H2O¶

#! /bin/sh


# Example for the range separated functional CAMY-B3LYP for a geometry
# optimization of water. Note that CAMY-B3LYP is not the same as CAM-B3LYP.


$ADFBIN/adf <<eor
   TITLE  H2O geometry with LC-BP functional 

   ATOMS
      O     0.000000    0.000000    0.000000
      H     0.000000    0.500000   -0.6         
      H     0.000000   -0.500000   -0.6         
   END

   NOPRINT BAS FIT FUNCTIONS SFO

   XC
      HYBRID CAMYB3LYP   
      xcfun
      RANGESEP GAMMA=0.34
   END

   BeckeGrid
      Quality good
   End

   GEOMETRY
      Converge grad=0.0001
   END

   RIHartreeFock
      UseMe False
   End

   Basis
      Type DZP   
   END

eor