Non-adiabatic coupling between excited states

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frj
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First name(s): Frank
Last name(s): Jensen
Affiliation: Aarhus University
Country: Denmark

Non-adiabatic coupling between excited states

Post by frj » 13 Sep 2015, 17:55

The DALTON prop_vibg2 test shows how to calculate non-adiabatic coupling elements between the reference and a number of excited states.
Question: Is it possible also to calculate non-adiabatic coupling elements between excited states?
Frank

kennethruud
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Re: Non-adiabatic coupling between excited states

Post by kennethruud » 13 Sep 2015, 19:02

Without being entirely certain, my intuitive feeling is that this is not possible.

My intuitive feeling is that this should, however, maybe be possible with the new developments in OpenRSP (which is linked to Dalton), so if there is an interest, we can look into whether it is already within the scope of the functionality of the code, or how complicated it would be to implement it, and then we can discuss this when we meet in October.


Best regards,

Kenneth

hjaaj
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Re: Non-adiabatic coupling between excited states

Post by hjaaj » 18 Sep 2015, 15:30

Not in one calculation, and not with e.g. DFT.

However, it is possible with MCSCF or CI because you can do a state-specific optimization of each state you are interested in and then calculate the non-adiabatic coupling to the other states.

-- Hans Jørgen

sonco
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Re: Non-adiabatic coupling between excited states

Post by sonco » 21 Sep 2015, 09:49

Following Kenneth's reply about having the functionality in openRSP, I had time ago expressed my interest
in having NACME to Daniel and Magnus, and sent Daniel some references.
So you can count on me in the number of interested people ;-)
Best
Sonia

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