Example: Damped complex polarizabilities with POLTDDFT: Au10

Download Au10_POLTDDFT.run

A calculation of damped complex polarizabilities properties of Au₁₀, with ZORA relativistic corrections

$ADFBIN/adf << eor
   Title Au10 DZ GGA LB94

   Atoms
   Au      -1.44000000       0.00000000       2.88000000
   Au       1.44000000      -0.00000000      -2.88000000
   Au      -1.44000000       0.00000000      -2.88000000
   Au       1.44000000      -0.00000000       2.88000000
   Au      -0.00000000      -2.03647000      -1.44000000
   Au       0.00000000       2.03647000      -1.44000000
   Au       1.44000000      -0.00000000       0.00000000
   Au      -0.00000000      -2.03647000       1.44000000
   Au      -1.44000000       0.00000000      -0.00000000
   Au       0.00000000       2.03647000       1.44000000
   End

   Basis
    Au ZORA/DZ/Au.4f
    FitType ZORA/DZ/REDFIT
   End

   relativistic scalar zora

   XC
    GGA LB94
   END

   POLTDDFT
    Irrep
      B1.u
      B2.u
      B3.u
    subend
   END
   end input
eor

For POLTDDFT it very important is to use specially made auxiliary fit sets. These are available only for a very limited amount of elements, and for a limited amount of basis sets. These special fit sets can be found in the atomic databse directories, with a directory name REDFIT. In $ADFRESOURCES/ZORA/TZP/REDFIT/ one can find reduced fit sets for Au, B, C, F, H, Mo, N, O, and S.

In this sample run the LB94 potential is used. Note that the LB94 is a model potential, thus the calculated bond energy has not so much meaning. If the BASIS key is used and the model potential LB94 in the create run of the atoms the BP86 functional is used.