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