Search found 6 matches

by Vsevolod
18 May 2020, 18:34
Forum: Running Dalton
Topic: Print Darwin and Mass-velocity corrections for single point run
Replies: 2
Views: 609

Print Darwin and Mass-velocity corrections for single point run

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...
by Vsevolod
18 May 2020, 16:22
Forum: Running Dalton
Topic: Include relativistic energy corrections into geometry optimization
Replies: 2
Views: 682

Include relativistic energy corrections into geometry optimization

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 ...
by Vsevolod
08 Oct 2019, 23:55
Forum: General discussions
Topic: Modifying SCF integrals
Replies: 2
Views: 4569

Re: Modifying SCF integrals

Dr. Jensen,

Thank you very much.
by Vsevolod
07 Oct 2019, 19:36
Forum: General discussions
Topic: Modifying SCF integrals
Replies: 2
Views: 4569

Modifying SCF integrals

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...