Example: Excitations transition charges on the fly
**************************************************

"Download SP_LR-TDDFTB_Davidson_onthefly.run"

   #!/bin/sh


   # =======
   # Benzene
   # =======

   AMS_JOBNAME=benzene $AMSBIN/ams << eor

   Task SinglePoint

   System
       Atoms
         C     1.20938551     0.69823911     0.00000000
         C    -1.20938551    -0.69823911     0.00000000
         C     0.00000000     1.39647931     0.00000000
         C     1.20938551    -0.69823911     0.00000000
         C     0.00000000    -1.37647931     0.00000000
         C    -1.20938551     0.69823911     0.00000000
         H     2.18068291     1.24747033     0.00000000
         H     2.16068291    -1.24747033     0.00000000
         H     0.00000000    -2.49494279     0.00000000
         H    -2.14068291    -1.24747033     0.00000000
         H    -2.16068291     1.24747033     0.00000000
         H     0.00000000     2.47494279     0.00000000
       End
   End

   Engine DFTB
      Model SCC-DFTB
      ResourcesDir DFTB.org/mio-1-1
      Properties
          Excitations
              SingleOrbTrans
                  printlowest 20
              End
              TDDFTB
                  calc singlet
                  lowest 14
                  diagonalization davidson
                  DavidsonConfig
                      ATCharges onTheFly
                  End
                  print evcontribs
              End
          End
      End
   EndEngine

   eor


   # =========
   # Butadiene
   # =========

   AMS_JOBNAME=butadiene $AMSBIN/ams << eor

   Task SinglePoint

   System
       Atoms
         C     0.00466252    -0.00028952    -0.00104529
         H    -0.49779025     0.97930953    -0.00159217
         C     1.45987721     0.00047513    -0.00103479
         C    -0.72357617    -1.12728993    -0.00048806
         H     1.96233457    -0.97912057    -0.00242387
         C     2.18814037     1.12751916     0.00036000
         H     1.71167857     2.11236793     0.00203718
         H     3.28068998     1.10035883     0.00074531
         H    -1.81612590    -1.10012490    -0.00008198
         H    -0.24711388    -2.11214067     0.00035465
       End
   End

   Engine DFTB
      Model SCC-DFTB
      ResourcesDir DFTB.org/mio-1-1
      Properties
          Excitations
              SingleOrbTrans
                  printlowest 20
              End
              TDDFTB
                  calc triplet
                  lowest 13
                  diagonalization davidson
                  DavidsonConfig
                      ATCharges onTheFly
                  End
                  print evcontribs
              End
          End
      End
   EndEngine

   eor


   # ============
   # Cyclopropene
   # ============

   AMS_JOBNAME=cyclopropene $AMSBIN/ams << eor

   Task SinglePoint

   System
       Atoms
         C     0.57102290    -2.27031483     0.21362813
         C     0.48029660    -0.79657680    -0.01804280
         C     1.71237550    -1.60993397     0.21483841
         H     0.05089823    -3.22311984     0.31173291
         H     0.09953799    -0.14003315     0.78693532
         H     0.26136156    -0.41625182    -1.03364050
         H     2.79743635    -1.63396435     0.31513170
       End
   End

   Engine DFTB
      Model SCC-DFTB
      ResourcesDir DFTB.org/mio-1-1
      Properties
          Excitations
              SingleOrbTrans
                  printlowest 20
              End
              TDDFTB
                  calc singlet
                  lowest 12
                  diagonalization davidson
                  DavidsonConfig
                      ATCharges onTheFly
                  End
                  print evcontribs
              End
          End
      End
   EndEngine

   eor


   # ========
   # Ethylene
   # ========

   AMS_JOBNAME=ethylene $AMSBIN/ams << eor

   Task SinglePoint

   System
       Atoms
         C     0.00000000     0.00000000     0.66358767
         C     0.00000000     0.00000000    -0.66358767
         H     0.00000000     0.93162477    -1.23681998
         H     0.00000000     0.93162477     1.23681998
         H     0.00000000    -0.93162477     1.23681998
         H     0.00000000    -0.93162477    -1.23681998
       End
   End

   Engine DFTB
      Model SCC-DFTB
      ResourcesDir DFTB.org/mio-1-1
      Properties
          Excitations
              SingleOrbTrans
                  printlowest 20
              End
              TDDFTB
                  calc triplet
                  lowest 14
                  diagonalization davidson
                  DavidsonConfig
                      ATCharges onTheFly
                  End
                  print evcontribs
              End
          End
      End
   EndEngine

   eor



   # ============
   # Formaldehyde
   # ============

   AMS_JOBNAME=formaldehyde $AMSBIN/ams << eor

   Task SinglePoint

   System
       Atoms
         C     0.00000000     0.00000000    -0.01786493
         O     0.00000000     0.00000000    -1.20109680
         H     0.00000000    -0.95460929     0.60948087
         H     0.00000000     0.95460929     0.60948087
       End
   End

   Engine DFTB
      Model SCC-DFTB
      ResourcesDir DFTB.org/mio-1-1
      Properties
          Excitations
              SingleOrbTrans
                  printlowest 20
              End
              TDDFTB
                  calc singlet
                  lowest 9
                  diagonalization davidson
                  DavidsonConfig
                      ATCharges onTheFly
                  End
                  print evcontribs
              End
          End
      End
   EndEngine

   eor


   # =======
   # Glyoxal
   # =======

   AMS_JOBNAME=glyoxal $AMSBIN/ams << eor

   Task SinglePoint

   System
       Atoms
         O     1.72385877     0.13122797     0.00000000
         O    -1.72385877    -0.13122797     0.00000000
         C     0.64697620    -0.39816537     0.00000000
         C    -0.64697620     0.39816537     0.00000000
         H     0.53384841    -1.53815588     0.00000000
         H    -0.53384841     1.53815588     0.00000000
       End
   End

   Engine DFTB
      Model SCC-DFTB
      ResourcesDir DFTB.org/mio-1-1
      Properties
          Excitations
              SingleOrbTrans
                  printlowest 20
              End
              TDDFTB
                  calc triplet
                  lowest 15
                  diagonalization davidson
                  DavidsonConfig
                      ATCharges onTheFly
                  End
                  print evcontribs
              End
          End
      End
   EndEngine

   eor


   # ======
   # Ketene
   # ======

   AMS_JOBNAME=ketene $AMSBIN/ams << eor

   Task SinglePoint

   System
       Atoms
         C     0.00000000     0.00000000     0.54640785
         C     0.00000000     0.00000000    -0.78272675
         O     0.00000000     0.00000000    -1.93849838
         H     0.00000000    -0.94519170     1.08740863
         H     0.00000000     0.94519170     1.08740863
       End
   End

   Engine DFTB
      Model SCC-DFTB
      ResourcesDir DFTB.org/mio-1-1
      Properties
          Excitations
              SingleOrbTrans
                  printlowest 20
              End
              TDDFTB
                  calc singlet
                  lowest 12
                  diagonalization davidson
                  DavidsonConfig
                      ATCharges onTheFly
                  End
                  print evcontribs
              End
          End
      End
   EndEngine

   eor


   # =======
   # Propene
   # =======

   AMS_JOBNAME=propene $AMSBIN/ams << eor

   Task SinglePoint

   System
       Atoms
         C     0.00000000    -0.18063145     1.36950456
         C     0.00000000     0.50453710     0.22489796
         C     0.00000000    -0.12822183    -1.11902990
         H     0.00000000     1.60588976     0.24796806
         H     0.00000000     0.32869011     2.33647979
         H     0.00000000    -1.27447627     1.38113901
         H     0.00000000    -1.22278585    -1.05105048
         H     0.88416595     0.18349923    -1.69495452
         H    -0.88416595     0.18349923    -1.69495452
       End
   End

   Engine DFTB
      Model SCC-DFTB
      ResourcesDir DFTB.org/mio-1-1
      Properties
          Excitations
              SingleOrbTrans
                  printlowest 20
              End
              TDDFTB
                  calc triplet
                  lowest 13
                  diagonalization davidson
                  DavidsonConfig
                      ATCharges onTheFly
                  End
                  print evcontribs
              End
          End
      End
   EndEngine

   eor


   # ========
   # Propynal
   # ========

   AMS_JOBNAME=propynal $AMSBIN/ams << eor

   Task SinglePoint

   System
       Atoms
         C     0.00000000     0.27956244    -1.52026344
         C     0.00000000     0.12195280    -0.32047659
         C     0.00000000    -0.19208888     1.11108555
         O     0.00000000     0.63096241     1.98042927
         H     0.00000000    -1.31675676     1.32754962
         H     0.00000000     0.47636799    -2.57832442
       End
   End

   Engine DFTB
      Model SCC-DFTB
      ResourcesDir DFTB.org/mio-1-1
      Properties
          Excitations
              SingleOrbTrans
                  printlowest 20
              End
              TDDFTB
                  calc singlet
                  lowest 10
                  diagonalization davidson
                  DavidsonConfig
                      ATCharges onTheFly
                  End
                  print evcontribs
              End
          End
      End
   EndEngine

   eor


   # ========
   # Pyridine
   # ========

   AMS_JOBNAME=pyridine $AMSBIN/ams << eor

   Task SinglePoint

   System
       Atoms
         N     0.00000000     0.00000000    -1.60262045
         C     0.00000000     0.00000000     1.19107401
         C     0.00000000     1.15158459    -0.91948133
         C     0.00000000    -1.15158459    -0.91948133
         C     0.00000000    -1.19927371     0.47941227
         C     0.00000000     1.19927371     0.47941227
         H     0.00000000     2.16322205     1.00470037
         H     0.00000000     2.09200426    -1.50384439
         H     0.00000000     0.00000000     2.28997262
         H     0.00000000    -2.16322205     1.00470037
         H     0.00000000    -2.09200426    -1.50384439
       End
   End

   Engine DFTB
      Model SCC-DFTB
      ResourcesDir DFTB.org/mio-1-1
      Properties
          Excitations
              SingleOrbTrans
                  printlowest 20
              End
              TDDFTB
                  calc triplet
                  lowest 15
                  diagonalization davidson
                  DavidsonConfig
                      ATCharges onTheFly
                  End
                  print evcontribs
              End
          End
      End
   EndEngine

   eor

