Frozen density embedding and TPA

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Addiw7
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Frozen density embedding and TPA

Post by Addiw7 » 19 Feb 2019, 20:56

As the topic says, is FDE available for two-photon absorption intensity?

asp.gomes
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Re: Frozen density embedding and TPA

Post by asp.gomes » 19 Feb 2019, 23:53

Hi,

Strictly speaking, no.

You should be able to use the keywords together (though I haven't tested it).

If you do so, however, you should be aware that the current implementation will only contain contributions coming from the embedding potential, and lack any contributions from its derivatives.

For excitation energies, the investigations done so far show that only including the contributions from the embedding potential is not too bad (provided the excitations are really localized on the subsystem of interest). But that may not be the case for the TPA intensities.

Hope this helps.

Addiw7
Posts: 76
Joined: 05 Apr 2016, 17:47
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Last name(s): Grabarek
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Re: Frozen density embedding and TPA

Post by Addiw7 » 20 Feb 2019, 20:46

Hi,

Yes, it does, thank you.

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