[DFTB-Plus-User] The unreasonable results of transition dipole moment between ground state and excited state by DFTB+
Chencheng Fan
s8chfann at stud.uni-saarland.de
Sun Jul 11 14:43:41 CEST 2021
Thank you Sharma for your suggestions. I have tried the calculations again with SCC tolerance as 1e-5 for both ground state and excited state calculations. However, the “TDP.DAT” doesn’t change much and the magnitude is still quite large as I enclosed below.
Best regards
Chencheng
“TDP.DAT" with SCC tolerance 1e-5 :
# w [eV] Transition dipole (x,y,z) [Debye]
=========================================================
1 2.152 -3.543706E+07-6.239148E+07 7.798202E+06
2 2.356 -1.202240E+08-2.959260E+08 4.570323E+07
3 2.592 6.280149E+06 1.136275E+07-3.032020E+06
4 2.706 4.824718E+06 8.208777E+06-1.645247E+06
5 3.670 -1.737782E+06-2.740595E+05 1.751733E+05
6 3.700 1.374672E+06-1.570435E+05-1.005007E+05
7 3.804 -8.318873E+05 1.714250E+05 2.898974E+05
8 4.099 5.207557E+05-2.097614E+04-2.789934E+05
9 4.135 -1.061940E+05-1.719483E+05 1.896487E+05
10 4.203 -7.995673E+05 2.293393E+04 1.205273E+05
11 4.240 4.637786E+05 1.273760E+05-3.698055E+04
12 4.305 2.873024E+06-1.649365E+05-5.466033E+05
13 4.647 6.482171E+04 8.919392E+03-1.672855E+04
14 4.763 -1.159784E+05 2.768687E+04 2.921869E+04
15 5.261 -4.515637E+04-7.895711E+04 7.266473E+03
16 5.301 -3.165672E+04-2.039563E+05 6.853066E+03
17 5.415 -1.580376E+05 7.951596E+04 3.661622E+04
18 5.461 -2.194453E+04 7.064404E+04 1.161325E+04
19 5.531 -1.782990E+05 1.418172E+05 3.102347E+04
20 5.576 -2.799194E+05-2.461280E+04 6.025582E+04
21 5.669 1.595634E+05 6.051891E+04-2.823643E+04
22 5.726 2.844460E+03-1.232731E+04-2.315879E+03
23 5.817 1.191656E+05 2.362657E+05-3.524047E+04
24 5.878 4.868883E+04-1.087464E+04-1.078890E+04
25 5.903 1.807121E+05 1.978032E+05-5.120685E+04
26 5.980 1.610357E+05-6.449381E+04-2.795639E+04
27 6.023 -9.527540E+04 6.206961E+04 8.434446E+03
28 6.036 -2.026932E+05 1.256638E+05 3.360857E+04
29 6.083 7.173998E+04 8.759857E+03-1.343390E+04
30 6.218 -5.211975E+04 1.437488E+04 8.963594E+03
31 6.283 1.197094E+04 4.366545E+04-8.608116E+03
32 6.419 4.693201E+03 1.785113E+04-1.130162E+03
33 6.447 -1.468977E+03 1.960062E+04 2.007540E+02
34 6.466 1.028584E+04 1.257356E+04-5.283199E+03
35 6.574 4.511364E+03-9.883653E+03 2.516036E+01
> 2021年7月11日 18:47，Sharma SRK Chaitanya Yamijala <sharmajncasr at gmail.com> 写道：
>
> One thing that I could spot is your SCC tolerance value is high. You should at least consider 1e-5 or lower.
>
> HTH,
> Sharma.
>
> On Sun, Jul 11, 2021 at 3:45 PM Chencheng Fan <s8chfann at stud.uni-saarland.de <mailto:s8chfann at stud.uni-saarland.de>> wrote:
> Dear DFTB+ developers and users,
>
> I am using DFTB+ to calculate transition dipole moment between ground state and excited states of the molecules, for example "c1(C=O)cc(N)c(C=O)c(C=O)c1(N)”(benezene derivative in SMILES format). I saw the unreasonable results output by DFTB+.
>
> Below is my “TDP.DAT" file. As you can see, the magnitude of transition dipole moment is as large as E+06 or E+05 Debye, which is too large for benezene derivatives. Maybe I am wrong, or maybe there are bugs? I also enclosed my two input files for ground state and excited state calculations, as well as “geo_end.gen” file.
>
> To compare, I also used Gaussian2016 program to do similar calculations, which gives a reasonable result like several Debye.
>
> Could you check if there are bugs or find where I am wrong? Thank you very much for your help!
>
> Best regards
> Chencheng
>
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>
> “TDP.DAT”
> # w [eV] Transition dipole (x,y,z) [Debye]
>
> =========================================================
>
> 1 2.031 6.131949E+06-5.912310E+06 1.547522E+05
> 2 2.309 1.425687E+08-3.522297E+08 3.718053E+07
> 3 2.575 6.990917E+06-1.195864E+07 1.560896E+06
> 4 2.706 2.540291E+06-1.885406E+06 4.996668E+05
> 5 3.558 3.789835E+04-3.420982E+05 2.025774E+04
> 6 3.638 2.395250E+06-2.052925E+05 4.662365E+05
> 7 3.784 6.213632E+05 2.655777E+05 8.079874E+04
> 8 4.091 1.789134E+05-4.809087E+04 3.392573E+04
> 9 4.099 7.384366E+04-4.568614E+04 1.314181E+04
> 10 4.105 1.321245E+05-4.088015E+04 2.315489E+04
> 11 4.232 -5.545028E+04 5.576703E+04-1.096753E+04
> 12 4.303 3.121993E+06 1.356360E+05 5.348877E+05
> 13 4.637 3.022992E+03-2.310947E+03-3.608027E+02
> 14 4.769 2.426506E+04-9.721534E+03 4.845503E+03
> 15 5.255 -3.307093E+04 7.958589E+04-7.127908E+03
> 16 5.294 -5.924098E+04 1.717925E+05-1.529312E+04
> 17 5.404 -7.859775E+03-7.372189E+03-2.376946E+02
> 18 5.426 1.089965E+05 9.302225E+04 1.171481E+04
> 19 5.538 2.556451E+05 1.551677E+05 3.731881E+04
> 20 5.586 1.318620E+05-4.210265E+04 2.556480E+04
> 21 5.648 -2.265044E+05 9.355164E+04-4.587144E+04
> 22 5.719 2.304395E+04 2.297392E+04 4.624536E+03
> 23 5.797 -1.071124E+05 2.275764E+05-2.945740E+04
> 24 5.885 1.776589E+05-2.152445E+05 3.915642E+04
> 25 5.948 -5.076180E+04 2.703980E+04-9.630896E+03
> 26 5.970 -2.760882E+04 2.661076E+04-5.311131E+03
> 27 6.029 2.782307E+05 1.396215E+05 4.236757E+04
> 28 6.080 3.011907E+04 1.419100E+04 4.953733E+03
> 29 6.102 4.830399E+04 1.065597E+04 9.198604E+03
> 30 6.154 -5.834737E+04-2.261742E+04-9.942434E+03
> 31 6.297 2.570528E+04-4.906423E+04 1.013159E+04
> 32 6.369 3.005327E+03-3.341125E+03 8.034762E+02
> 33 6.416 7.172637E+03-2.239368E+04 3.053772E+03
> 34 6.513 -2.026772E+03-2.627413E+03-2.600226E+02
> 35 6.639 4.316823E+02 1.760570E+03 2.562028E+00
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>
> Compared results by Gaussian2016:
>
> Ground to excited state transition electric dipole moments (Au):
> state X Y Z Dip. S. Osc.
> 1 0.7598 -1.1999 -0.0047 2.0172 0.1186
> 2 -0.0861 0.0015 0.0199 0.0078 0.0006
> 3 0.0075 -0.0014 0.0057 0.0001 0.0000
> 4 -0.0431 0.0061 0.0010 0.0019 0.0002
> 5 -0.3857 0.1090 -0.0657 0.1650 0.0155
> 6 0.0516 0.0663 0.0213 0.0075 0.0008
> 7 0.2161 0.0483 -0.0319 0.0500 0.0055
> 8 0.0118 0.0148 -0.0119 0.0005 0.0001
> 9 -1.4148 -0.2498 0.0133 2.0643 0.2450
> 10 -0.0183 -0.0098 0.0265 0.0011 0.0001
> 11 0.0435 0.0643 0.0731 0.0114 0.0015
> 12 -0.2358 0.2390 -0.0114 0.1129 0.0160
> 13 -0.6684 0.8691 -0.0259 1.2027 0.1735
> 14 -0.6896 -0.5532 0.0563 0.7847 0.1173
> 15 0.0595 -0.0323 0.0236 0.0051 0.0008
> 16 -0.7143 -0.7069 -0.0125 1.0100 0.1537
> 17 -0.5814 0.2501 -0.0043 0.4006 0.0635
> 18 -0.3658 0.3562 -0.0004 0.2607 0.0417
> 19 1.1539 -0.3796 -0.0088 1.4757 0.2397
> 20 0.7719 0.9020 0.0281 1.4103 0.2335
> 21 0.1342 0.1864 0.0004 0.0528 0.0088
> 22 0.3071 0.2263 -0.0635 0.1496 0.0254
> 23 0.0320 -0.2606 0.0515 0.0716 0.0124
> 24 0.1363 0.1391 0.0081 0.0380 0.0066
> 25 0.1800 0.0779 -0.0303 0.0394 0.0071
> 26 -0.2137 0.0092 0.0235 0.0463 0.0085
> 27 -0.0831 -0.1753 0.0252 0.0383 0.0070
> 28 -0.0400 -0.0017 0.0029 0.0016 0.0003
> 29 0.0305 0.0253 0.0604 0.0052 0.0010
> 30 -0.0145 0.0752 -0.0162 0.0061 0.0012
> 31 -0.1015 -0.0879 0.0201 0.0184 0.0035
> 32 0.0287 0.2253 -0.0195 0.0520 0.0102
> 33 -0.2172 -0.2044 0.0430 0.0908 0.0180
> 34 0.5397 0.2976 0.0427 0.3816 0.0766
> 35 -0.2407 -0.3094 -0.0259 0.1543 0.0311
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>
> “dftb_in.hsd” for excited state:
>
> Geometry = GenFormat {
> <<< "geo_end.gen"
> }
>
> ExcitedState = Casida{
> NrOfExcitations = 35
> Symmetry = singlet
> WriteMulliken = Yes
> WriteTotalStateCoeffs = No
> WriteTransitionDipole = Yes
> WriteTransitions = Yes
> }
> Hamiltonian = DFTB{
> MaxAngularMomentum = {
> Br = "d"
> C = "p"
> Ca = "p"
> Cl = "d"
> F = "p"
> H = "s"
> I = "d"
> K = "p"
> Mg = "p"
> N = "p"
> Na = "p"
> O = "p"
> P = "d"
> S = "d"
> Zn = "d"
> }
> MaxSCCIterations = 400
> SCC = Yes
> SCCTolerance = 5E-3
> SlaterKosterFiles = Type2FileNames{
> Prefix = /nethome/cfan/bin/dftb_skf/
> Separator = "-"
> Suffix = ".skf"
> }
> }
> Options {
> WriteResultsTag = Yes
> }
> ParserOptions {
> IgnoreUnprocessedNodes = Yes
> }
>
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>
> “dftb_in.hsd” for ground state:
> Geometry = GenFormat {
> <<< "geo_end.gen"
> }
>
> Driver = ConjugateGradient{
> MaxForceComponent = 1E-3
> MaxSteps = 800
> }
> Hamiltonian = DFTB{
> MaxAngularMomentum = {
> Br = "d"
> C = "p"
> Ca = "p"
> Cl = "d"
> F = "p"
> H = "s"
> I = "d"
> K = "p"
> Mg = "p"
> N = "p"
> Na = "p"
> O = "p"
> P = "d"
> S = "d"
> Zn = "d"
> }
> MaxSCCIterations = 400
> SCC = Yes
> SCCTolerance = 5E-3
> SlaterKosterFiles = Type2FileNames{
> Prefix = /nethome/cfan/bin/dftb_skf/
> Separator = "-"
> Suffix = ".skf"
> }
> }
> Options {
> WriteResultsTag = Yes
> }
> ParserOptions {
> IgnoreUnprocessedNodes = Yes
> }
>
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> “geo_end.gen” :
>
> 22 C
> C O N H
> 1 1 0.1115675104E+01 0.1111212745E+01 -0.3035902237E+00
> 2 1 0.2251075328E+01 0.2022964250E+01 -0.5876152068E+00
> 3 2 0.3406931415E+01 0.1696900140E+01 -0.7734254423E+00
> 4 1 -0.1453907265E+00 0.1683956027E+01 -0.1375342879E+00
> 5 1 -0.1299819138E+01 0.9170017967E+00 0.1314870108E+00
> 6 3 -0.2509458700E+01 0.1577680799E+01 0.2536118425E+00
> 7 1 -0.1186620758E+01 -0.5006116190E+00 0.2299536734E+00
> 8 1 -0.2375863088E+01 -0.1299894455E+01 0.6257472488E+00
> 9 2 -0.3515256266E+01 -0.8709376263E+00 0.7079034014E+00
> 10 1 0.1008892612E+00 -0.1123222817E+01 0.5094510407E-01
> 11 1 0.2315975160E+00 -0.2601292210E+01 0.5835794937E-01
> 12 2 0.1283655289E+01 -0.3220323386E+01 0.6556984188E-01
> 13 1 0.1256675910E+01 -0.3171362961E+00 -0.2049667538E+00
> 14 3 0.2492396858E+01 -0.8713117298E+00 -0.3550574821E+00
> 15 4 0.1949768634E+01 0.3116003368E+01 -0.6261014282E+00
> 16 4 -0.2404055435E+00 0.2768049412E+01 -0.2083146161E+00
> 17 4 -0.3288581194E+01 0.1061553537E+01 0.6533785233E+00
> 18 4 -0.2473144298E+01 0.2569552409E+01 0.4550099360E+00
> 19 4 -0.2182431033E+01 -0.2377592205E+01 0.9003987810E+00
> 20 4 -0.7361512752E+00 -0.3181152808E+01 0.3286545549E-01
> 21 4 0.2592625631E+01 -0.1883037702E+01 -0.3465640596E+00
> 22 4 0.3271831076E+01 -0.2783616293E+00 -0.6220592671E+00
>
>
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> --
> Thanks,
> Chaitanya.
>
> -------------------------
> Sent from my phone.
> Please excuse me if there are any typos.
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