Example: Damped complex polarizabilities with POLTDDFT: Au10¶

#!/bin/sh

# Calculation of damped complex polarizabilities of Au10
# with POLTDDFT.
# It is very important to use basis sets with specially made
# auxiliary fit sets available in $AMSHOME/atomicdata/ADF/POLTDDFT

$AMSBIN/ams <<eor
System
  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
end

Task SinglePoint

Engine ADF
  title Au10 DZ GGA LB94
  basis
    Type POLTDDFT/DZ
  end
  poltddft
    irrep
       B1.u
       B2.u
       B3.u
    end
  end
  xc
    gga LB94
  end
EndEngine

eor