Page 1 of 1

Print Darwin and Mass-velocity corrections for single point run

Posted: 18 May 2020, 18:34
by Vsevolod
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

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

Posted: 18 May 2020, 18:45
by magnus
Run the calculation with the keyword ".RUN PROPERTIES" under the "**DALTON INPUT" section.

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

Posted: 18 May 2020, 18:55
by Vsevolod
Magnus,

Thank you very much for your help!