Example: Range-separated functional CAMY-B3LYP: H2O¶
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
XC
HYBRID CAMB3LYP
xcfun
RANGESEP GAMMA=0.34
END
BeckeGrid
quality good
End
GEOMETRY
Conver grad=0.0001
END
Basis
Type DZP
END
endinput
eor