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Thank you.
Now everything is in the correct magnitude.
Thank you for that.
I took the coordinates of the atoms of the molden.input file but the value for the core dipole moment is way to large.
Do you know what the unit of the coordinates in the molden.input file is?
I got the same result.
Thank you.
And what do you get for the permanent dipole moments (0 -> 0, 1 -> 1, 2 -> 2) and for the transition dipole moment from S1 to S2?
The permanent dipole moments are rather big.
Hi Tian Lu,
thank you for your quick response.
I tried your advices but the results are still not as aspected.
This is the input-file I used:
! wB97X-D3BJ def2-SVP def2/J RIJCOSX TightSCF
%pal nprocs 32
end
%TDDFT
NROOTS 3
TDA true
TPRINT 1E-8
END
%output
PrintLevel Normal
#Print[ P_MOs ] 1
#Print[ P_Overlap ] 1
end
#%cpcm
#epsilon 4.0
#end
* xyzfile 0 1 cla2_opt.xyz
I meant that I calculated with ORCA the electric transition dipole moments and afterwards all dipole moments with Multiwfn,
Hello everybody,
I calculated transition and permanent, magnetic and electric dipole moments with ORCA and afterwards with Multiwfn.
My problem is that the results differ from the ORCA output file, i.e. the electric transition dipole moments (0 -> 1, 0 -> 2, ...).
Can someone tell me what Multiwfn is exactly doing and why those results are different?
The other results are not in the expected range (comparison with the experiment) as well.
Thanks in advance.
best regards,
Thomas
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