Example: Damped complex polarizabilities with POLTDDFT: Au10

Download Au10_POLTDDFT.run

#!/bin/sh

$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/REDFIT/Au.4f
  End
  relativistic scalar zora
  XC
   GGA LB94
  END
  POLTDDFT
   Irrep
     B1.u
     B2.u
     B3.u
   subend
  END
eor