#! /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