#!/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