Dear Dalton Community,
I am having trouble printing the Darwin and Mass-velocity relativistic energy corrections when running single point calculations in Dalton. I know these are printed in .OPTIMIZE runs but I would like to print these corrections at arbitrary geometry. I tried different .PRINT levels in * ONEINT in **INTEGRALS but it didn't help. Could you please advise me on this subject?
Thank you very much,
Seva
Print Darwin and Mass-velocity corrections for single point run
- magnus
- Posts: 524
- Joined: 27 Jun 2013, 16:32
- First name(s): Jógvan Magnus
- Middle name(s): Haugaard
- Last name(s): Olsen
- Affiliation: Aarhus University
- Country: Denmark
Re: Print Darwin and Mass-velocity corrections for single point run
Run the calculation with the keyword ".RUN PROPERTIES" under the "**DALTON INPUT" section.
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- 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: Print Darwin and Mass-velocity corrections for single point run
Magnus,
Thank you very much for your help!
Thank you very much for your help!
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