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

Download TD-DFTB_betacarotene.run

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.

$ADFBIN/adf <<eor
Basis
End
XC
 GGA PBE
END
Symmetry NOSYM
Excitations
 TDDFTB
 OnlySing
End
ModifyExcitation
 OscStrength 0.001
End
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
eor