Example: Use of the xcfun library: H2O¶
Example for the use of the xcfun library for a geometry optimization of water.
$ADFBIN/adf <<eor
TITLE H2O geometry with XCFUN
ATOMS
O 0.000000 0.000000 0.000000
H 0.000000 0.500000 -0.6
H 0.000000 -0.500000 -0.6
END
XC
GGA Becke Perdew
xcfun
END
BeckeGrid
quality good
End
GEOMETRY
Conver grad=0.0001
END
Basis
Type DZP
END
endinput
eor