示例:范围分离功能CAM-B3LYP:H2O

Download CAMY-B3LYP_H2O.run

用于水的几何优化的水分分离功能Camy-B3Lyp的示例。 请注意,Camy-B3Lyp与CAM-B3LYP不同。

$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