4
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I want to calculate the dipole moment for the first excited state with a Q.C. program (TURBOMOLE: TD-DFT). The calculation lists the following output:

ground state total dipole moment:

-1.129096
-2.295685
 0.000000

I think that's $\langle\Psi_0|\vec{\mu}|\Psi_0\rangle$ with $\Psi_0$ the wavefunction for the ground state.

1st excited state electric transition dipole moment (length representation):

-2.413321
 0.367463
 0.000000

Should be $\langle\Psi_1|\vec{\mu}|\Psi_0\rangle$ with $\Psi_1$ the wavefunction for the 1st excited state.

2nd excited state electric transition dipole moment (length representation):

 0.841417
-0.329533
 0.000000

Should be $\langle\Psi_2|\vec{\mu}|\Psi_0\rangle$.

And a summary:

             nuc           gs,e       ->  gs,tot          excit     ->  total
 ------------------------------------------------------------------------------
   x     -29.158609      28.029513      -1.129096       1.370060       0.240963
   y      48.811850     -51.107535      -2.295685       0.086529      -2.209156
   z       0.000000       0.000000       0.000000       0.000000       0.000000

I don't know how to get the values denoted by excit in the summary and they are not present anywhere else in the output. There's also no hint which excited state they apply to, so how do you calculate the total dipole moment for the 1st excited state e.g.?

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  • 2
    $\begingroup$ I think you may need to ask the TURBOMOLE developers, e.g., in the user forum. I don't see any common open source program that parses TURBOMOLE excitation runs (e.g., cclib, Open Babel, etc.) $\endgroup$ – Geoff Hutchison Oct 8 '14 at 20:50

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