Three-photon circular dichroism

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jdonnelly
Posts: 7
Joined: 21 May 2015, 22:19
First name(s): Julie
Last name(s): Donnelly
Affiliation: University of Central Florida
Country: United States

Three-photon circular dichroism

Post by jdonnelly » 13 Nov 2017, 22:08

Hello and thank you for any help in advance.
I have been running TPCD calculations successfully for some time now, but I am interested now in calculating 3PCD. I understand from Dr. Rudd's paper that this is possible, but I am wondering if there is a specific operator for 3PCD under the *CUBIC keyword (i.e. it is "TPCD" for TPCD under the *QUADRATIC keyword).
Also, is this only possible with the newer versions of Dalton?
Thank you so much.

kennethruud
Posts: 233
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: Three-photon circular dichroism

Post by kennethruud » 13 Nov 2017, 22:52

Hi!

Thanks for your interest in 3PCD. In the regular Dalton release, there are no keywords to automatically provide you with the observable quantity, and you would instead have to generate the observable by combining the right components of the various cubic response functions.

We are soon (I hope) planning a release of OpenRSP. OpenRSP is also a very generic structure for obtaining arbitrary response functions, but we will gradually build a library (with the help of users) of wrappers/scripts that can obtain observables from OpenRSP calculations.

In terms of helping with collecting terms, I would recommend contacting Daniel Friese (daniel.friese@hhu.de), he might have some tools to correctly gather results, at least from OpenRSP (where the LAO implementation exist) and maybe from Dalton. In case he does not have any tools to gather 3PCD observables from regular Dalton (e.g. in the velocity formalism), send me a private message (kenneth.ruud@uit.no) and we can see if we can provide you with a pre-release version of OpenRSP.


Best regards,

Kenneth Ruud

jdonnelly
Posts: 7
Joined: 21 May 2015, 22:19
First name(s): Julie
Last name(s): Donnelly
Affiliation: University of Central Florida
Country: United States

Re: Three-photon circular dichroism

Post by jdonnelly » 14 Nov 2017, 16:41

Thank you so much for your response, Dr. Rudd. I will contact Daniel.
Julie

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