Example: Long-range corrected GGA functional LCY-BP: H2O¶
Example for the range separated functional LCY-BP for a geometry optimization of water.
$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
GGA Becke Perdew
xcfun
RANGESEP GAMMA=0.75
END
NumericalQuality Good
GEOMETRY
Conver grad=0.0001
END
Basis
Type DZP
END
endinput
eor