#!/bin/sh

# This example demonstrates the usage of Vertical-Gradient Franck-Condon (VG-FC)
# method on the formaldehyde molecule.

# 1. Ground state geometry and frequencies with ADF
#--------------------------------------------------

AMS_JOBNAME=GroundState $AMSBIN/ams << eor

Task GeometryOptimization

Properties
  NormalModes Yes
End

System
  Atoms
    C  0.                  0. -0.0020147982990444
    O  0.                  0.  1.2098599776602912
    H  0.9451782592364288  0. -0.5938065896806234
    H -0.9451782592364288  0. -0.5938065896806234
  End
End

Engine ADF
  Title Ground-state geometry and frequencies of formaldehyde in vacuo
  Basis
    Core None
    Type DZP
  End
  XC
    GGA PBE
  End
EndEngine

eor

# 2. Excited-state gradient for the bright B1 state
#--------------------------------------------------

AMS_JOBNAME=ExcitedState $AMSBIN/ams << eor

Task SinglePoint

Properties
  Gradients yes
End

System
  GeometryFile ./GroundState.results/output.xyz
End

Engine ADF
  Title Test
  Basis
    Core None
    Type DZP
  End
  Excitations
    Lowest 4
    OnlySing
  End
  ExcitedGO
    Sing_Grads
      B1 1
    End
  End
  XC
    GGA PBE
  End
EndEngine

eor

# 3. VG-FC vibronic spectrum calculation
# --------------------------------------

AMS_JOBNAME=VibronicStructure $AMSBIN/ams << eor

Task VibrationalAnalysis

System
  # Path to the optimized geometry .xyz file
  GeometryFile ./GroundState.results/output.xyz
End

VibrationalAnalysis
   Type VibronicStructure
   NormalModes
     # Path to the ground-state frequencies .rkf file
     ModeFile ./GroundState.results/adf.rkf
     ModeSelect
       Full True
     End
   End
   ExcitationSettings
     # Path to the excited-state gradient .rkf file
     ExcitationFile ./ExcitedState.results/adf.rkf
     Singlet
       B1 1
     End
   End
   AbsorptionSpectrum
     LineWidth 100.0
     AbsorptionRange -500.0 4000.0
   End
End

Engine ADF
EndEngine

eor