Example: Fullerene excitations¶
Download SP_LR-TDDFTB_fullerene.run
#!/bin/sh
AMS_JOBNAME=SOTonly $AMSBIN/ams << eor
Task SinglePoint
System
Atoms
C -0.72604297 0.99931275 3.33713795
C -1.17476257 -0.38170316 3.33713793
C -1.42973769 1.96786514 2.59722371
C -2.31336391 -0.75165747 2.59722338
C -2.31336503 -1.98687660 1.83381747
C 0.00000000 -1.23521836 3.33713791
C 0.00000000 -2.43241456 2.59722318
C -1.17476306 -2.81412029 1.83381769
C 0.70369481 2.96717937 1.83381781
C 1.42973769 1.96786514 2.59722371
C -0.70369481 2.96717937 1.83381781
C 0.72604297 0.99931275 3.33713795
C 1.17476257 -0.38170316 3.33713793
C 2.60450100 1.58616203 1.83381755
C 3.03940953 0.24765522 1.83381790
C 2.31336391 -0.75165747 2.59722338
C -0.72604313 3.43172901 -0.59859929
C 0.72604313 3.43172901 -0.59859929
C -1.42973797 3.20308436 0.59859932
C 1.42973797 3.20308436 0.59859932
C 2.60450023 2.34956878 0.59859923
C 1.17476306 2.81412029 -1.83381769
C 2.31336503 1.98687660 -1.83381747
C 3.03940785 1.75097015 -0.59859921
C -3.03940785 1.75097015 -0.59859921
C -2.31336503 1.98687660 -1.83381747
C -2.60450023 2.34956878 0.59859923
C -1.17476306 2.81412029 -1.83381769
C 0.00000000 2.43241456 -2.59722318
C -2.31336391 0.75165747 -2.59722338
C -1.17476257 0.38170316 -3.33713793
C 0.00000000 1.23521836 -3.33713791
C -3.03940953 0.24765522 1.83381790
C -3.48812825 -0.36995429 0.59859935
C -2.60450100 1.58616203 1.83381755
C -3.48812825 0.36995429 -0.59859935
C -3.03940953 -0.24765522 -1.83381790
C -3.03940785 -1.75097015 0.59859921
C -2.60450023 -2.34956878 -0.59859923
C -2.60450100 -1.58616203 -1.83381755
C 0.72604297 -0.99931275 -3.33713795
C -0.72604297 -0.99931275 -3.33713795
C -1.42973769 -1.96786514 -2.59722371
C 1.42973769 -1.96786514 -2.59722371
C 3.03940953 -0.24765522 -1.83381790
C 2.31336391 0.75165747 -2.59722338
C 1.17476257 0.38170316 -3.33713793
C 2.60450100 -1.58616203 -1.83381755
C 3.03940785 -1.75097015 0.59859921
C 3.48812825 -0.36995429 0.59859935
C 3.48812825 0.36995429 -0.59859935
C 2.60450023 -2.34956878 -0.59859923
C 0.72604313 -3.43172901 0.59859929
C 1.17476306 -2.81412029 1.83381769
C 2.31336503 -1.98687660 1.83381747
C 1.42973797 -3.20308436 -0.59859932
C -0.70369481 -2.96717937 -1.83381781
C -1.42973797 -3.20308436 -0.59859932
C -0.72604313 -3.43172901 0.59859929
C 0.70369481 -2.96717937 -1.83381781
End
End
Engine DFTB
Model SCC-DFTB
ResourcesDir DFTB.org/mio-1-1
Properties
Excitations
SingleOrbTrans
printlowest 166
End
End
End
EndEngine
eor
AMS_JOBNAME=fullTDDFTB $AMSBIN/ams << eor
Task SinglePoint
System
Atoms
C -0.72604297 0.99931275 3.33713795
C -1.17476257 -0.38170316 3.33713793
C -1.42973769 1.96786514 2.59722371
C -2.31336391 -0.75165747 2.59722338
C -2.31336503 -1.98687660 1.83381747
C 0.00000000 -1.23521836 3.33713791
C 0.00000000 -2.43241456 2.59722318
C -1.17476306 -2.81412029 1.83381769
C 0.70369481 2.96717937 1.83381781
C 1.42973769 1.96786514 2.59722371
C -0.70369481 2.96717937 1.83381781
C 0.72604297 0.99931275 3.33713795
C 1.17476257 -0.38170316 3.33713793
C 2.60450100 1.58616203 1.83381755
C 3.03940953 0.24765522 1.83381790
C 2.31336391 -0.75165747 2.59722338
C -0.72604313 3.43172901 -0.59859929
C 0.72604313 3.43172901 -0.59859929
C -1.42973797 3.20308436 0.59859932
C 1.42973797 3.20308436 0.59859932
C 2.60450023 2.34956878 0.59859923
C 1.17476306 2.81412029 -1.83381769
C 2.31336503 1.98687660 -1.83381747
C 3.03940785 1.75097015 -0.59859921
C -3.03940785 1.75097015 -0.59859921
C -2.31336503 1.98687660 -1.83381747
C -2.60450023 2.34956878 0.59859923
C -1.17476306 2.81412029 -1.83381769
C 0.00000000 2.43241456 -2.59722318
C -2.31336391 0.75165747 -2.59722338
C -1.17476257 0.38170316 -3.33713793
C 0.00000000 1.23521836 -3.33713791
C -3.03940953 0.24765522 1.83381790
C -3.48812825 -0.36995429 0.59859935
C -2.60450100 1.58616203 1.83381755
C -3.48812825 0.36995429 -0.59859935
C -3.03940953 -0.24765522 -1.83381790
C -3.03940785 -1.75097015 0.59859921
C -2.60450023 -2.34956878 -0.59859923
C -2.60450100 -1.58616203 -1.83381755
C 0.72604297 -0.99931275 -3.33713795
C -0.72604297 -0.99931275 -3.33713795
C -1.42973769 -1.96786514 -2.59722371
C 1.42973769 -1.96786514 -2.59722371
C 3.03940953 -0.24765522 -1.83381790
C 2.31336391 0.75165747 -2.59722338
C 1.17476257 0.38170316 -3.33713793
C 2.60450100 -1.58616203 -1.83381755
C 3.03940785 -1.75097015 0.59859921
C 3.48812825 -0.36995429 0.59859935
C 3.48812825 0.36995429 -0.59859935
C 2.60450023 -2.34956878 -0.59859923
C 0.72604313 -3.43172901 0.59859929
C 1.17476306 -2.81412029 1.83381769
C 2.31336503 -1.98687660 1.83381747
C 1.42973797 -3.20308436 -0.59859932
C -0.70369481 -2.96717937 -1.83381781
C -1.42973797 -3.20308436 -0.59859932
C -0.72604313 -3.43172901 0.59859929
C 0.70369481 -2.96717937 -1.83381781
End
End
Engine DFTB
Model SCC-DFTB
ResourcesDir DFTB.org/mio-1-1
Properties
Excitations
TDDFTB
calc singlet
lowest 166
print evcontribs
End
End
End
EndEngine
eor