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14-fullerene_unpacked.02-td-unpacked.inp

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14-fullerene_unpacked.02-td-unpacked.inp 2.49 KiB 
CalculationMode = td

TDMaxSteps = 20
TDTimeStep = 0.1

TDDeltaStrength = 0.01
TDPolarizationDirection = 1
TDEnergyUpdateIter = 1

FromScratch = yes

Radius = 3

Spacing = 0.6

ExtraStates = 20
StatesBlocksize = 32

StatesPack = No
HamiltonianApplyPacked = Yes

%Coordinates
'C'| 5.465626 | -3.656647 | -1.274761
'C'| 4.158301 | -5.219964 | 0.564975
'C'| 6.53534  | -1.373741 | -0.53608
'C'| 3.976894 | -4.432789 | 3.064385
'C'| 1.618772 | -4.749404 | 4.43477
'C'| 1.989775 | -6.358654 | -0.676684
'C'| -0.26632 | -6.661661 | 0.63448
'C'| -0.455758| -5.839357 | 3.246999
'C'| 4.989536 | 0.67409   | -4.418
'C'| 3.871736 | -1.711711 | -5.190009
'C'| 6.291998 | 0.83954   | -2.142659
'C'| 4.10461  | -3.829314 | -3.653327
'C'| 1.956483 | -5.498869 | -3.283707
'C'| 1.480556 | -1.168062 | -6.425954
'C'| -0.574584| -2.765545 | -6.072421
'C'| -0.331161| -4.978967 | -4.4666
'C'| 4.324176 | 4.960609  | -1.24889
'C'| 2.963163 | 4.787734  | -3.626899
'C'| 5.951813 | 3.030428  | -0.523092
'C'| 3.288581 | 2.691913  | -5.176579
'C'| 1.119972 | 1.553501  | -6.41724
'C'| 0.454927 | 5.839325  | -3.247803
'C'| -1.619874| 4.750225  | -4.435056
'C'| -1.279762| 2.559938  | -6.055041
'C'| 4.389037 | 3.279072  | 3.852682
'C'| 2.688255 | 5.296442  | 3.094272
'C'| 5.984876 | 2.17111   | 2.084354
'C'| 2.656577 | 6.118835  | 0.599777
'C'| 0.265316 | 6.661661  | -0.635375
'C'| 0.330494 | 4.979596  | 4.465773
'C'| -1.957369| 5.49925   | 3.284051
'C'| -1.99053 | 6.359084  | 0.676955
'C'| 5.094307 | -2.046678 | 3.836565
'C'| 3.42668  | -0.888634 | 5.684747
'C'| 6.34534  | -0.550792 | 2.076259
'C'| 3.081944 | 1.715434  | 5.692833
'C'| 0.573783 | 2.766193  | 6.071622
'C'| 1.279001 | -2.559186 | 6.05467
'C'| -1.120764| -1.553761 | 6.417033
'C'| -1.48104 | 1.16792   | 6.425954
'C'| -5.465918| 3.656806  | 1.276074
'C'| -4.10498 | 3.829055  | 3.654341
'C'| -3.872109| 1.71093   | 5.190535
'C'| -6.53534 | 1.374088  | 0.536495
'C'| -5.095109| 2.048405  | -3.836589
'C'| -3.977568| 4.434065  | -3.06375
'C'| -4.158952| 5.220662  | -0.563939
'C'| -6.345826| 0.5522    | -2.076431
'C'| -4.389633| -3.27747  | -3.85446
'C'| -3.082601| -1.713825 | -5.694036
'C'| -3.427619| 0.890305  | -5.685421
'C'| -5.985179| -2.169671 | -2.085711
'C'| -4.324487| -4.960523 | 1.246801
'C'| -2.657155| -6.118429 | -0.601689
'C'| -2.689025| -5.295537 | -3.096135
'C'| -5.95179 | -3.029951 | 0.521412
'C'| -4.98948 | -0.674953 | 4.41757
'C'| -3.288896| -2.692727 | 5.175749
'C'| -2.963792| -4.78832  | 3.625482
'C'| -6.291688| -0.839777 | 2.141966
%

#Debug = info

PoissonSolver = isf