[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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