PE-DFT and RI-CC2 for TPA calculations.

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Addiw7
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PE-DFT and RI-CC2 for TPA calculations.

Post by Addiw7 » 05 Apr 2016, 19:40

Dear Dalton Experts,

I am completely new to Dalton and I would like to perform two-photon absorption cross section calculations. However there are at least two things that are not clear for me after reading
the manual. Firstly, can I perform RI-CC2 calculations or are those CC2 calculations with out resolution of identity approximation? Secondly, is TDDFT available to calculate TPA cross
sections? If so, does it support polarizable embedding DFT?

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magnus
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Re: PE-DFT and RI-CC2 for TPA calculations.

Post by magnus » 06 Apr 2016, 08:59

Not sure about RI-CC2, so I will let some one else answer that question. The answer to your other question is yes, TPA cross sections can be calculated using DFT both with and without polarizable embedding.

pablo
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Re: PE-DFT and RI-CC2 for TPA calculations.

Post by pablo » 06 Apr 2016, 10:12

Dear Dawid,

I'm quite sure the standard CC2 code is without the RI approximation.
You can look in the manual how to use a Cholesky decomposition of the repulsion integrals in combination with CC2, which should be similar to RI.
However, I don't think the Cholesky decomposition version of CC2 has been implemented for TPA.

Pablo

taylor
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Re: PE-DFT and RI-CC2 for TPA calculations.

Post by taylor » 06 Apr 2016, 11:07

It would probably help to get a clearer answer if you told us what it is you want to do. Saying you want to do TPA with embedding at this or that level is simply ambiguous. Do you want to study a double strand of DNA in water? Or do you want to study a diatomic in a rare-gas lattice? We can tell you what the program is (in principle) capable of, as Magnus and Pablo have done, but we cannot help with the specifics until we know what someone is trying to do!

Best regards
Pete

Addiw7
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Re: PE-DFT and RI-CC2 for TPA calculations.

Post by Addiw7 » 07 Apr 2016, 18:25

Dear All,

First of all, thank you for responding. I have managed to successfully run my first TPA calculations with Dalton, so now I am getting some idea about the input philosophy and
what I need.
What I meant by embedding is that I want to investigate how the protein environment of the chromophore influences TPA cross sections. It is known that polarization effects
play major role here. So when I start actual calculations I need to be able to perform QM/MM with polarizable embedding.

arabisch
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Re: PE-DFT and RI-CC2 for TPA calculations.

Post by arabisch » 07 Apr 2016, 18:40

I strongly recommend you go through this paper:
http://pubs.acs.org/doi/abs/10.1021/jz3014858

You won't regret going through the supp info as well which deals with the technical side of doing exactly what you want to do :)

Good luck!
M. Salem

nhl
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Re: PE-DFT and RI-CC2 for TPA calculations.

Post by nhl » 07 Apr 2016, 19:08

I would also suggest you to have a look at the recent extension of the PE model, which is important for intensity calculations:

Local electric fields and molecular properties in heterogeneous environments through polarizable embedding
PCCP, DOI: 10.1039/C6CP00669H

Best wishes,
Nanna

Addiw7
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Re: PE-DFT and RI-CC2 for TPA calculations.

Post by Addiw7 » 07 Apr 2016, 19:15

Thank you for all your suggestions. Those calculations I will perform in near future. Now I need to focus on some basics and preliminary calculations.
I just wanted to know whether I can get what I will need later on ;).

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