Example: Excited states frequencies¶

#!/bin/sh

# This test calculates frequencies of the lowest singlet excitation
# of benzene. This was also done in Niehaus paper on excited state
# gradients, see:
#      D. Heringer et al. J. Comput. Chem. 28:2589-2601, 2007

$AMSBIN/ams << eor

Task SinglePoint

Properties
   NormalModes true
End

System
    Atoms
        H     0.00000000     2.52578099     0.00000000
        H     0.00000000    -2.52578099     0.00000000
        H     2.18739047     1.26289148     0.00000000
        H    -2.18739047    -1.26289148     0.00000000
        H    -2.18739047     1.26289148     0.00000000
        H     2.18739047    -1.26289148     0.00000000
        C     0.00000000     1.42809579     0.00000000
        C     0.00000000    -1.42809579     0.00000000
        C     1.23676731     0.71404770     0.00000000
        C    -1.23676731    -0.71404770     0.00000000
        C    -1.23676731     0.71404770     0.00000000
        C     1.23676731    -0.71404770     0.00000000
    End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/mio-1-1
   Properties
       Excitations
           TDDFTB
               Calc singlet
               Lowest 1
               Diagonalization exact
           End
           TDDFTBGradients
               Excitation 1
           End
       End
   End
EndEngine

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