Example: Long-range corrected GGA functional LCY-BP: H2O

Download LCY-BP_H2O.run

#! /bin/sh


# Example for the range separated functional LCY-BP for a geometry optimization
# of water.

$AMSBIN/ams <<eor
System
  atoms
    O  -0.00000000   0.00000000   0.46983780
    H   0.00000000   0.63395481  -0.23491890
    H   0.00000000  -0.63395481  -0.23491890
  end
end

Task GeometryOptimization

GeometryOptimization
  Convergence
    Gradients 0.0001
  End
End

Engine ADF
  title H2O geometry with LCY-BP functional
  basis
    type DZP
  end
  noprint BAS FIT FUNCTIONS SFO
  numericalquality Good
  xc
    gga Becke Perdew
    rangesep GAMMA=0.75
    xcfun
  end
EndEngine
eor