Example: Damped complex polarizabilities with POLTDDFT: Au10¶

Download Au10_POLTDDFT.run

#!/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
#
# Symmetry irreps are chosen which for which the electronic transitions
# are dipole allowed.
# The analysis option is used, which will give an analysis
# of the absorption and CD spectrum in terms of single orbital transitions.
# If the regionsforanalysis option is used, the absorption and CD spectrum 
# will be split in region_i -> region_j terms.

$AMSBIN/ams <<eor
System
  atoms
     Au      -1.44000000       0.00000000       2.88000000 region=Au4
     Au       1.44000000      -0.00000000      -2.88000000 region=Au4
     Au      -1.44000000       0.00000000      -2.88000000 region=Au4
     Au       1.44000000      -0.00000000       2.88000000 region=Au4
     Au      -0.00000000      -2.03647000      -1.44000000 region=Au6
     Au       0.00000000       2.03647000      -1.44000000 region=Au6
     Au       1.44000000      -0.00000000       0.00000000 region=Au6
     Au      -0.00000000      -2.03647000       1.44000000 region=Au6
     Au      -1.44000000       0.00000000      -0.00000000 region=Au6
     Au       0.00000000       2.03647000       1.44000000 region=Au6
  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
    analysis
    regionsforanalysis Au4 Au6
  end
  xc
    gga LB94
  end
EndEngine
eor