Example: Excitations Davidson algorithm¶
Download SP_LR-TDDFTB_Davidson.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
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
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
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
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
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
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
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
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
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
print evcontribs
End
End
End
EndEngine
eor