[DFTB-Plus-User] About "WriteTransitionDipole" in Casida

Chencheng Fan s8chfann at stud.uni-saarland.de
Tue Jul 6 10:47:15 CEST 2021


Dear DFTB+ developers and users,

I was using DFTB+ to calculate transition dipole moment from ground state to excited state for benezene. However, I found that the value of transition dipole moment can be as large as 10^4 or 10^5 Debye, for example the 7th of “TDP.DAT” below. Is it normal to have such a large transition dipole moment for benezene, considering that the molecule is quite small? What could be the reason? I have set that the geometries for ground state and excited state are identical. Thank you very much for your help in advance!



     #     w [eV]  Transition dipole (x,y,z) [Debye]

 =========================================================

     1      5.350   5.712138E+02 2.123913E+03-2.838616E+01
     2      5.727   2.047875E+03-9.097859E+02 1.138067E+01
     3      6.337  -1.123755E-01-6.109786E-01 8.149028E-03
     4      6.341  -6.286955E-01 9.554646E-02-1.066039E-03
     5      6.346  -6.226311E-01 1.174075E-01-1.358085E-03
     6      6.350  -9.562387E-02-6.420859E-01 8.556642E-03
     7      6.841   3.704875E+04-1.233133E+05 1.625445E+03
     8      6.845  -1.231907E+05-3.701078E+04 5.311701E+02
     9      7.675   2.655661E-02 7.156667E-02-9.588498E-04
    10      7.679  -1.986687E-02 1.030272E-02-1.303932E-04
    11      7.684  -3.723611E-03 2.783633E-02-3.684200E-04
    12      7.688   4.431882E-02 5.850099E-02-7.910869E-04
    13      7.940  -5.302127E-01 1.270631E+01-1.625303E-01
    14      7.949  -1.152509E+01-3.421450E+00 4.326035E-02
    15      8.441  -1.404405E-03 2.956103E-03-3.879961E-05
    16      8.450   3.665923E-03 1.637970E-03-2.293211E-05
    17      8.842   3.220375E-03 1.349588E-03-1.896815E-05
    18      8.851   1.361227E-03-3.258836E-03 4.284171E-05
    19      9.539   1.654861E-03 5.893587E-04-8.358315E-06
    20      9.547   5.015388E-04-1.688116E-03 2.225238E-05
    21      9.729   3.634168E+00-3.459109E+00 4.322368E-02
    22      9.731  -3.342846E-01 1.268380E+00-1.410015E-02
    23     10.190   2.514263E-03-3.546345E-03 4.628724E-05
    24     10.194  -3.884096E-03-2.524293E-03 3.478408E-05
    25     11.528  -4.288101E-04 2.720621E-03-3.598749E-05
    26     11.532  -2.730782E-03-4.063018E-04 6.276066E-06
    27     11.709   5.374934E-01-4.237285E-01 5.576990E-03
    28     11.958  -4.043665E-05-1.254284E-04 1.678665E-06
    29     11.965  -1.115813E-04 4.279961E-05-5.318434E-07
    30     11.967  -1.111813E-04 4.218392E-05-5.247412E-07
    31     11.973  -5.043178E-05-1.174306E-04 1.575688E-06
    32     12.294   1.752324E-05-7.859987E-06 9.871012E-08
    33     12.695  -1.250008E-05-9.762020E-06 1.354241E-07
    34     13.391   3.181064E-05-1.383425E-05 1.734094E-07
    35     15.180   9.621996E-05 3.936310E-06-8.345366E-08

Best regards


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