Example: Excitations Ir(ppy)3¶
Download SP_LR-TDDFTB_irppy3.run
#!/bin/sh
AMS_JOBNAME=SOTFilter $AMSBIN/ams << eor
Task SinglePoint
System
Atoms
Ir 0.04420 -0.00850 -0.05250
N -0.03840 -0.02260 2.09450
C 1.19280 -0.03830 2.70820
C 1.26670 -0.06050 4.11790
H 2.23540 -0.06690 4.60410
C 0.09850 -0.08170 4.88230
H 0.15460 -0.10000 5.96680
C -1.15030 -0.08660 4.23240
H -2.08120 -0.11360 4.78810
C -1.17170 -0.06000 2.83740
H -2.10440 -0.06910 2.28650
C 2.33160 -0.05220 1.78990
C 2.01060 -0.06450 0.39570
C 3.09340 -0.07380 -0.51520
H 2.88840 -0.08880 -1.58140
C 4.42260 -0.07790 -0.07030
C 4.71950 -0.06800 1.30830
H 5.75200 -0.06940 1.64760
C 3.67310 -0.05370 2.23400
H 3.90660 -0.04300 3.29620
H 5.23270 -0.08580 -0.79660
C 0.28050 0.12200 -2.02430
C 0.41650 1.50790 -2.52520
C 0.60550 1.72820 -3.93050
H 0.72650 2.73720 -4.31530
C 0.63750 0.65370 -4.80680
H 0.78420 0.83230 -5.87040
C 0.48640 -0.68860 -4.33810
H 0.51890 -1.51460 -5.04390
C 0.30700 -0.92910 -2.96920
H 0.20840 -1.95190 -2.61810
C 0.32730 2.53850 -1.55870
N 0.15930 2.07950 -0.21100
C 0.16220 2.99060 0.79600
H 0.07210 2.58960 1.80040
C 0.26440 4.36230 0.58890
C 0.38740 4.85520 -0.76210
H 0.46050 5.92190 -0.95130
C 0.42240 3.94780 -1.80030
H 0.52760 4.29590 -2.82360
H 0.25450 5.03830 1.43730
N -2.08080 -0.05260 -0.33870
C -2.62190 -1.31760 -0.38820
C -4.00890 -1.46660 -0.61030
H -4.44160 -2.45950 -0.65200
C -4.81680 -0.34140 -0.78650
H -5.88260 -0.45700 -0.96200
C -4.23730 0.94110 -0.74160
H -4.82890 1.83860 -0.88430
C -2.86380 1.04010 -0.51650
H -2.35710 1.99710 -0.48110
C -1.65980 -2.40740 -0.20580
C -0.29620 -2.01350 -0.02460
C 0.64840 -3.04760 0.17060
H 1.69450 -2.79030 0.31090
C 0.26950 -4.39840 0.17140
C -1.07890 -4.76580 -0.01610
H -1.36750 -5.81370 -0.01700
C -2.04030 -3.76920 -0.20280
H -3.07920 -4.05800 -0.34770
H 1.02320 -5.17010 0.31590
End
End
Engine DFTB
Model SCC-DFTB
ResourcesDir QUASINANO2013.1
Properties
Excitations
SingleOrbTrans
Filter
dEMin 0.15
dEMax 1.0
OSMin 0.01
End
PrintLowest 200
End
TDDFTB
Calc singlet
Lowest 200
Print evcontribs
End
End
End
EndEngine
eor
AMS_JOBNAME=upto $AMSBIN/ams << eor
Task SinglePoint
System
Atoms
Ir 0.04420 -0.00850 -0.05250
N -0.03840 -0.02260 2.09450
C 1.19280 -0.03830 2.70820
C 1.26670 -0.06050 4.11790
H 2.23540 -0.06690 4.60410
C 0.09850 -0.08170 4.88230
H 0.15460 -0.10000 5.96680
C -1.15030 -0.08660 4.23240
H -2.08120 -0.11360 4.78810
C -1.17170 -0.06000 2.83740
H -2.10440 -0.06910 2.28650
C 2.33160 -0.05220 1.78990
C 2.01060 -0.06450 0.39570
C 3.09340 -0.07380 -0.51520
H 2.88840 -0.08880 -1.58140
C 4.42260 -0.07790 -0.07030
C 4.71950 -0.06800 1.30830
H 5.75200 -0.06940 1.64760
C 3.67310 -0.05370 2.23400
H 3.90660 -0.04300 3.29620
H 5.23270 -0.08580 -0.79660
C 0.28050 0.12200 -2.02430
C 0.41650 1.50790 -2.52520
C 0.60550 1.72820 -3.93050
H 0.72650 2.73720 -4.31530
C 0.63750 0.65370 -4.80680
H 0.78420 0.83230 -5.87040
C 0.48640 -0.68860 -4.33810
H 0.51890 -1.51460 -5.04390
C 0.30700 -0.92910 -2.96920
H 0.20840 -1.95190 -2.61810
C 0.32730 2.53850 -1.55870
N 0.15930 2.07950 -0.21100
C 0.16220 2.99060 0.79600
H 0.07210 2.58960 1.80040
C 0.26440 4.36230 0.58890
C 0.38740 4.85520 -0.76210
H 0.46050 5.92190 -0.95130
C 0.42240 3.94780 -1.80030
H 0.52760 4.29590 -2.82360
H 0.25450 5.03830 1.43730
N -2.08080 -0.05260 -0.33870
C -2.62190 -1.31760 -0.38820
C -4.00890 -1.46660 -0.61030
H -4.44160 -2.45950 -0.65200
C -4.81680 -0.34140 -0.78650
H -5.88260 -0.45700 -0.96200
C -4.23730 0.94110 -0.74160
H -4.82890 1.83860 -0.88430
C -2.86380 1.04010 -0.51650
H -2.35710 1.99710 -0.48110
C -1.65980 -2.40740 -0.20580
C -0.29620 -2.01350 -0.02460
C 0.64840 -3.04760 0.17060
H 1.69450 -2.79030 0.31090
C 0.26950 -4.39840 0.17140
C -1.07890 -4.76580 -0.01610
H -1.36750 -5.81370 -0.01700
C -2.04030 -3.76920 -0.20280
H -3.07920 -4.05800 -0.34770
H 1.02320 -5.17010 0.31590
End
End
Engine DFTB
Model SCC-DFTB
ResourcesDir QUASINANO2013.1
Properties
Excitations
SingleOrbTrans
printlowest 200
End
TDDFTB
Calc singlet
UpTo 7.0 [eV]
Print evcontribs
End
End
End
EndEngine
eor