Print Darwin and Mass-velocity corrections for single point run

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

Print Darwin and Mass-velocity corrections for single point run

Post by Vsevolod » 18 May 2020, 18:34

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
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magnus
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First name(s): Jógvan Magnus
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Re: Print Darwin and Mass-velocity corrections for single point run

Post by magnus » 18 May 2020, 18:45

Run the calculation with the keyword ".RUN PROPERTIES" under the "**DALTON INPUT" section.
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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

Re: Print Darwin and Mass-velocity corrections for single point run

Post by Vsevolod » 18 May 2020, 18:55

Magnus,

Thank you very much for your help!
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