Dalton forum

Dear Dr. Jensen,

Thank you very much!

Magnus,

Thank you very much for your help!

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 le...

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 ...

Dr. Jensen,

Thank you very much.

Dear Dalton Community, My name is Vsevolod, nice to meet you. I am interested in variation of electron mass and electron charge constants to observe any structural changes of some selected compounds. For that, I need to modify 1- and 2-electron integrals of SCF procedure and need some help on this w...