#! /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