Example: Long-range corrected GGA functional LCY-BP: H2O

Download LCY-BP_H2O.run

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