Example: TD-DFT+TB excitation energies: beta-Carotene¶

Download TD-DFTB_betacarotene.run

#!/bin/sh


# Calculation of the excitation energies of beta-Carotene using the TD-DFT+TB
# method. This method is meant for GGA or LDA functionals. In this example PBE
# is used during the SCF. In the the calculation of the excitation energies the
# TD-DFTB+TB method is used in which the required integrals are approximated in
# the same way as in a TD-DFTB calculation. Symmetry NOSYM is required.

# The key MODIFYEXCITATION allows to remove single orbital transitions based on
# certain criteria. For example, for a large calculation, one can combine
# several of the filtering techniques with the key MODIFYEXCITATION. If one uses
# the next input, only the lowest 10000 single orbital transitions are used
# (which have the lowest orbital energy differences). Out of these 10000 the
# single orbital transitions with an oscillator strength smaller than 0.001 are
# removed, and single orbital transitions are removed that have an energy
# difference larger than 1.0 Hartree. In the space of single-orbital transition
# that are left the lowest 1000 eigenvectors are calculated.

#    ModifyExcitation
#     UseOccVirtNumbers 1 10000
#     OscStrength 0.001
#     UseOccVirtRange 0.0 1.0
#    End
#    Excitations
#     TDDFTB
#     OnlySing
#     Lowest 1000
#    End

# In the actual example only single orbital transitions with an oscillator
# strength smaller than 0.001 are removed, which one might do if one is
# interested only in excitation energies with a high oscillator strength.


$AMSBIN/ams <<eor
System
  atoms
     C      -1.67096000       1.41980000      -1.15887000
     C      -0.38686000       2.25210000      -1.41391000
     C      -1.74087000       0.49471000      -0.15347000
     C      -2.78739000       1.72912000      -2.05465000
     C       0.64868000       2.05301000      -0.28395000
     C       0.23104000       1.84552000      -2.77135000
     C      -0.70560000       3.76543000      -1.46182000
     C      -0.54745000       0.11313000       0.69574000
     C      -3.00351000      -0.21803000       0.26657000
     C      -3.76926000       0.89738000      -2.51350000
     C       0.78914000       0.59489000       0.13981000
     C      -4.86625000       1.29159000      -3.36539000
     C      -5.83916000       0.35729000      -3.66241000
     C      -4.93554000       2.71910000      -3.84917000
     C      -7.05227000       0.56749000      -4.37867000
     C      -8.05019000      -0.37384000      -4.49171000
     C      -9.34557000      -0.15733000      -5.06205000
     C     -10.30909000      -1.14399000      -4.91514000
     C      -9.64286000       1.17054000      -5.71730000
     C     -11.69180000      -1.05048000      -5.21459000
     C     -12.61955000      -2.01468000      -4.87148000
     C     -14.02165000      -1.83518000      -4.98190000
     C     -15.01934000      -2.67078000      -4.50243000
     C     -16.37196000      -2.20132000      -4.51598000
     C     -14.71829000      -4.01459000      -3.88235000
     C     -17.44392000      -2.81539000      -3.90884000
     C     -18.74098000      -2.23505000      -3.81068000
     C     -19.81891000      -2.70482000      -3.08600000
     C     -21.01079000      -1.89278000      -3.01886000
     C     -19.77834000      -4.00300000      -2.31809000
     C     -22.11699000      -2.17469000      -2.26831000
     C     -23.34229000      -1.38813000      -2.11260000
     C     -24.62364000      -2.22792000      -1.86832000
     C     -23.37421000      -0.02091000      -2.14864000
     C     -25.81771000      -1.33236000      -1.46707000
     C     -24.97031000      -3.02505000      -3.14664000
     C     -24.41619000      -3.23491000      -0.71197000
     C     -24.66206000       0.77221000      -2.09033000
     C     -22.15090000       0.86196000      -2.20093000
     C     -25.91751000      -0.06612000      -2.31089000
     H      -2.80910000       2.75370000      -2.43250000
     H       1.61418000       2.46808000      -0.61595000
     H       0.33480000       2.64516000       0.59383000
     H      -0.50118000       1.95999000      -3.58430000
     H       1.10267000       2.47962000      -3.00160000
     H       0.55846000       0.79551000      -2.76878000
     H      -1.27083000       4.08204000      -0.57268000
     H       0.23706000       4.33391000      -1.48690000
     H      -1.27659000       4.05053000      -2.35573000
     H      -0.69913000       0.51646000       1.71643000
     H      -0.54631000      -0.98424000       0.82135000
     H      -3.05490000      -1.23815000      -0.15105000
     H      -3.01240000      -0.33500000       1.36235000
     H      -3.91214000       0.31400000      -0.03789000
     H      -3.75416000      -0.15646000      -2.22797000
     H       1.07957000      -0.02480000      -0.72369000
     H       1.58320000       0.48035000       0.89321000
     H      -5.69282000      -0.64720000      -3.25046000
     H      -4.00625000       2.99962000      -4.36844000
     H      -5.76674000       2.88684000      -4.54145000
     H      -5.05424000       3.41602000      -3.00441000
     H      -7.22923000       1.55534000      -4.80743000
     H      -7.87841000      -1.35648000      -4.03966000
     H      -9.98472000      -2.07170000      -4.43134000
     H      -8.86494000       1.42343000      -6.45273000
     H     -10.60514000       1.16993000      -6.23979000
     H      -9.66280000       1.98327000      -4.97344000
     H     -12.06891000      -0.12920000      -5.66646000
     H     -12.24343000      -2.93190000      -4.41065000
     H     -14.35090000      -0.88585000      -5.41809000
     H     -16.54169000      -1.22776000      -4.98799000
     H     -15.37918000      -4.79019000      -4.29660000
     H     -13.68496000      -4.33124000      -4.05827000
     H     -14.88466000      -3.99412000      -2.79324000
     H     -17.27327000      -3.77423000      -3.41639000
     H     -18.87740000      -1.27545000      -4.32124000
     H     -20.99304000      -0.98523000      -3.62576000
     H     -19.85755000      -3.82238000      -1.23433000
     H     -20.62535000      -4.64779000      -2.59868000
     H     -18.85754000      -4.56711000      -2.49752000
     H     -22.10976000      -3.13142000      -1.74142000
     H     -26.74148000      -1.93003000      -1.53138000
     H     -25.70276000      -1.04055000      -0.40816000
     H     -24.12173000      -3.65146000      -3.45913000
     H     -25.83556000      -3.68339000      -2.96560000
     H     -25.21348000      -2.35763000      -3.98638000
     H     -24.03490000      -2.73308000       0.18974000
     H     -25.38111000      -3.70177000      -0.46026000
     H     -23.72534000      -4.04703000      -0.97564000
     H     -24.71649000       1.28228000      -1.10831000
     H     -24.60164000       1.58888000      -2.83152000
     H     -21.95198000       1.22417000      -3.22414000
     H     -22.31941000       1.76042000      -1.58543000
     H     -21.24680000       0.35543000      -1.84399000
     H     -26.00957000      -0.32720000      -3.37736000
     H     -26.81690000       0.51083000      -2.04725000
  end
end

Task SinglePoint

Engine ADF
  excitations
    onlysing
    td-dftb
  end
  modifyexcitation
    oscstrength 0.001
  end
  symmetry NOSYM
  xc
    gga PBE
  end
EndEngine

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