Include relativistic energy corrections into geometry optimization

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Vsevolod
Posts: 6
Joined: 07 Oct 2019, 00:32
First name(s): Vsevolod
Last name(s): Dergachev
Affiliation: University of Nevada, Reno
Country: United States

Include relativistic energy corrections into geometry optimization

Post by Vsevolod » 18 May 2020, 16:22

Dear Dalton Community,

Could you tell me please whether it is possible to include relativistic energy corrections into geometry optimization in Dalton? I know that Dalton prints mass-velocity and Darwin energy corrections after the SCF cycle. However, as I understood, it does not include these into energy derivative. I read the Manual, especially the *WALK and *OPTIMIZE sections but didn't find the answer. I understand that these corrections are not calculated variationally but numerical derivatives, as I understand, could incorporate relativistic corrections.

Thank you very much, Dalton is the best.

Seva Dergachev

hjaaj
Posts: 348
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: Include relativistic energy corrections into geometry optimization

Post by hjaaj » 19 May 2020, 11:02

Correct, the mass-velocity and Darwin energy corrections ar printed after each geometry cycle (not after each SCF cycle), and they are just printed for information, they are not used in geometry optimization, also not numerical differentiation. It would be quite easy to implement, but there is a better option:

Use numerical differences with the DKH2 method for scalar relativistic effects.

Vsevolod
Posts: 6
Joined: 07 Oct 2019, 00:32
First name(s): Vsevolod
Last name(s): Dergachev
Affiliation: University of Nevada, Reno
Country: United States

Re: Include relativistic energy corrections into geometry optimization

Post by Vsevolod » 19 May 2020, 16:16

Dear Dr. Jensen,

Thank you very much!

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