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Thanks for your reply. So no worries, we just ignore that part in case of triplet.
Hi
I am actually following this thread. But I noticed something which is I think a bug. Actually, I do TDDFT/TDA excitation calculation with ORCA. Then by using the multiwfn I print the transition dipole moment(TDM) between triplet excited states into a file. Due to spin-forbidden symmetry, the TDM between the excited states and the ground state is expected to be zero. But there are non-zero values in the output of the multiwfn. Below I paste the file and input. Am I missing something? Thanks for your help in advance.
Ground state dipole moment in X,Y,Z: -0.919265 0.000000 0.000000 a.u.
Transition dipole moment between ground state (0) and excited states (a.u.)<<<<<<<<<this part!!!
i j X Y Z Diff.(eV) Oscil.str
0 1 0.0000000 0.0000000 -0.0000000 3.04700 0.00000
0 2 1.6369533 -0.0000000 0.0000000 5.56300 0.36521
0 3 -0.0000000 0.0000000 0.2403447 7.54600 0.01068
0 4 -0.0000000 -0.7444997 0.0000000 8.25800 0.11214
0 5 -0.9693674 0.0000000 -0.0000000 9.55800 0.22004
0 6 -0.0000000 -0.0000000 -0.0000000 10.13500 0.00000
0 7 -0.0000000 0.2898024 -0.0000000 10.57600 0.02176
0 8 -0.0000000 -0.0000000 -0.0513721 11.73500 0.00076
0 9 -0.0000000 0.0000000 0.0000000 13.09400 0.00000
0 10 -0.2507843 -0.0000000 -0.0000000 13.13300 0.02024
Note: In below output the case of i=j corresponds to electronic contribution to dipole moment of excited state i
Transition dipole moment between excited states (a.u.):
i j X Y Z Diff.(eV) Oscil.str
1 1 -14.8153681 -0.0000000 0.0000000 0.00000 0.00000
1 2 -0.0000000 0.0000000 0.0000000 2.51600 0.00000
1 3 -0.0000000 0.1100916 0.0000000 4.49900 0.00134
1 4 0.0000000 -0.0000000 0.1342749 5.21100 0.00230
1 5 -0.0000000 0.0000000 0.0000000 6.51100 0.00000
1 6 -1.0553176 -0.0000000 -0.0000000 7.08800 0.19340
1 7 -0.0000000 0.0000000 0.3395162 7.52900 0.02126
1 8 -0.0000000 -0.0881545 0.0000000 8.68800 0.00165
1 9 -0.0516298 0.0000000 -0.0000000 10.04700 0.00066
1 10 -0.0000000 -0.0000000 -0.0000000 10.08600 0.00000
2 2 -15.0454369 0.0000000 0.0000000 0.00000 0.00000
2 3 0.0000000 -0.0000000 0.2009163 1.98300 0.00196
2 4 -0.0000000 -0.0165595 0.0000000 2.69500 0.00002
2 5 -0.0232897 -0.0000000 0.0000000 3.99500 0.00005
2 6 -0.0000000 0.0000000 -0.0000000 4.57200 0.00000
2 7 -0.0000000 0.0073588 -0.0000000 5.01300 0.00001
2 8 0.0000000 -0.0000000 0.1386768 6.17200 0.00291
2 9 0.0000000 -0.0000000 -0.0000000 7.53100 0.00000
2 10 -0.0154861 0.0000000 -0.0000000 7.57000 0.00004
3 3 -14.3275000 -0.0000000 0.0000000 0.00000 0.00000
3 4 -0.0000000 0.0000000 0.0000000 0.71200 0.00000
3 5 0.0000000 -0.0000000 0.0031039 2.01200 0.00000
3 6 -0.0000000 -0.2553353 0.0000000 2.58900 0.00414
3 7 0.0000000 -0.0000000 -0.0000000 3.03000 0.00000
3 8 -0.1311443 0.0000000 -0.0000000 4.18900 0.00177
3 9 0.0000000 0.0026328 0.0000000 5.54800 0.00000
3 10 0.0000000 -0.0000000 0.1292816 5.58700 0.00229
4 4 -13.0080277 -0.0000000 -0.0000000 0.00000 0.00000
4 5 0.0000000 2.4825438 -0.0000000 1.30000 0.19629
4 6 0.0000000 -0.0000000 -0.0026019 1.87700 0.00000
4 7 -0.7238323 0.0000000 -0.0000000 2.31800 0.02975
4 8 -0.0000000 0.0000000 0.0000000 3.47700 0.00000
4 9 0.0000000 0.0000000 -0.0024952 4.83600 0.00000
4 10 -0.0000000 -0.0215968 0.0000000 4.87500 0.00006
5 5 -12.8755932 0.0000000 0.0000000 0.00000 0.00000
5 6 -0.0000000 -0.0000000 0.0000000 0.57700 0.00000
5 7 0.0000000 -0.2790778 0.0000000 1.01800 0.00194
5 8 -0.0000000 -0.0000000 0.0115256 2.17700 0.00001
5 9 0.0000000 -0.0000000 -0.0000000 3.53600 0.00000
5 10 -0.0981934 0.0000000 -0.0000000 3.57500 0.00084
6 6 -16.4573582 0.0000000 0.0000000 0.00000 0.00000
6 7 -0.0000000 -0.0000000 -0.0212998 0.44100 0.00000
6 8 0.0000000 0.0223062 0.0000000 1.60000 0.00002
6 9 -0.1906848 -0.0000000 -0.0000000 2.95900 0.00264
6 10 -0.0000000 0.0000000 0.0000000 2.99800 0.00000
7 7 -14.3511138 -0.0000000 0.0000000 0.00000 0.00000
7 8 0.0000000 -0.0000000 -0.0000000 1.15900 0.00000
7 9 0.0000000 0.0000000 0.0077506 2.51800 0.00000
7 10 -0.0000000 -0.0171188 -0.0000000 2.55700 0.00002
8 8 -13.0647418 -0.0000000 0.0000000 0.00000 0.00000
8 9 -0.0000000 -2.5116377 0.0000000 1.35900 0.21003
8 10 0.0000000 -0.0000000 0.2052468 1.39800 0.00144
9 9 -12.9148777 0.0000000 0.0000000 0.00000 0.00000
9 10 -0.0000000 0.0000000 -0.0000000 0.03900 0.00000
10 10 -12.5088649 -0.0000000 -0.0000000 0.00000 0.00000
!B3LYP def2-SVP nopop printbasis
%pal
nprocs 32
end
%tddft
nroots 10
triplets true
dosoc false
tprint 1E-8
printlevel 4
end
* XYZFILE 0 1 CH2O.xyz
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