Example: Vibronic-Structure Tracking: Naphthalene
*************************************************

"Download Naphthalene_VST.run"

   #!/bin/sh


   # Calculation of a vibrationally resolved electronically excited
   # state spectrum with the VG-FC vibronic-structure tracking (VST)
   # method of the molecule naphthalene.
   # Important is to be at the ground state geometry of naphthalene.
   # Note that a geometry optimization of naphthalene is skipped here,
   # but we do use optimized coordinates.

   # The lowest singlet-singlet excitation of naphthalene and
   # its excited state gradient is calculated at the optimized 
   # ground state geometry of naphthalene.

   # In the single point calculation the 'Gradients' are requested in the properties block
   # In addition one needs to include the EXCITATIONS key and the EXCITEDGO key such that the
   # excited state nuclear gradients are calculated.

   AMS_JOBNAME=ES $AMSBIN/ams <<eor
   System
     atoms
        C 0.0  0.705203949620  2.423171793837
        C 0.0  1.398484082024  1.236799665234
        C 0.0 -1.398484082024  1.236799665234
        C 0.0  0.715180917267  0.0
        C 0.0 -0.705203949620  2.423171793837
        C 0.0 -0.715180917267  0.0
        C 0.0  1.398484082024 -1.236799665234
        C 0.0  0.705203949620 -2.423171793837
        C 0.0 -0.705203949620 -2.423171793837
        C 0.0 -1.398484082024 -1.236799665234
        H 0.0  2.493594473281  1.232860022766
        H 0.0  1.244970418595  3.374117886966
        H 0.0 -1.244970418595  3.374117886966
        H 0.0 -2.493594473281  1.232860022766
        H 0.0 -2.493594473281 -1.232860022766
        H 0.0 -1.244970418595 -3.374117886966
        H 0.0  1.244970418595 -3.374117886966
        H 0.0  2.493594473281 -1.232860022766
     end
   end

   Task SinglePoint

   Properties
       Gradients Yes
   End

   Engine ADF
     excitations
       lowest 1
       nto
       onlysing
     end
     excitedgo
       allgradients
     end
     basis
       type DZ
       core None
     end
   EndEngine
   eor

   # The calculation of the vibrationally resolved spectrum of the lowest
   # singlet excited state of naphthalene is calculated with the VG-FC VST method.
   # The excited state gradient is read from the file ES.results/adf.rkf.

   AMS_JOBNAME=VibronicStructure "$AMSBIN/ams" <<eor
       Task VibrationalAnalysis
       System
           Atoms
               C 0.0  0.705203949620  2.423171793837
               C 0.0  1.398484082024  1.236799665234
               C 0.0 -1.398484082024  1.236799665234
               C 0.0  0.715180917267  0.0
               C 0.0 -0.705203949620  2.423171793837
               C 0.0 -0.715180917267  0.0
               C 0.0  1.398484082024 -1.236799665234
               C 0.0  0.705203949620 -2.423171793837
               C 0.0 -0.705203949620 -2.423171793837
               C 0.0 -1.398484082024 -1.236799665234
               H 0.0  2.493594473281  1.232860022766
               H 0.0  1.244970418595  3.374117886966
               H 0.0 -1.244970418595  3.374117886966
               H 0.0 -2.493594473281  1.232860022766
               H 0.0 -2.493594473281 -1.232860022766
               H 0.0 -1.244970418595 -3.374117886966
               H 0.0  1.244970418595 -3.374117886966
               H 0.0  2.493594473281 -1.232860022766
           End
       End
       VibrationalAnalysis
           Type VibronicStructureTracking
           AbsorptionSpectrum
               LineWidth 50.0
               AbsorptionRange -200.0 4000.0
           End
           ExcitationSettings
               ExcitationFile ES.results/adf.rkf
               Singlet
                   B2.u 1
               End
           End
       End
       Engine ADF
           basis
               Type DZ
               Core None
           End
       EndEngine
   eor
