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.

$AMSBIN/ams <<eor
   Task GeometryOptimization
   System
      ATOMS
         O     0.000000    0.000000    0.000000
         H     0.000000    0.500000   -0.6         
         H     0.000000   -0.500000   -0.6         
      End
   End
   GeometryOptimization
      Convergence Gradients=1.0E-4
   End
   Engine ADF 
      TITLE  H2O geometry with LC-BP functional
      NOPRINT BAS FIT FUNCTIONS SFO
      XC
         HYBRID CAMYB3LYP   
         xcfun
         RANGESEP GAMMA=0.34
      End
      BeckeGrid
         Quality good
      End
      RIHartreeFock
         UseMe False
      End
      basis
         Type DZP
      End
  EndEngine
eor