Dear Dr. Jensen,
Thank you very much!
Search found 6 matches
- 19 May 2020, 16:16
- Forum: Running Dalton
- Topic: Include relativistic energy corrections into geometry optimization
- Replies: 2
- Views: 1244
- 18 May 2020, 18:55
- Forum: Running Dalton
- Topic: Print Darwin and Mass-velocity corrections for single point run
- Replies: 2
- Views: 1423
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!
- 18 May 2020, 18:34
- Forum: Running Dalton
- Topic: Print Darwin and Mass-velocity corrections for single point run
- Replies: 2
- Views: 1423
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...
- 18 May 2020, 16:22
- Forum: Running Dalton
- Topic: Include relativistic energy corrections into geometry optimization
- Replies: 2
- Views: 1244
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 ...
- 08 Oct 2019, 23:55
- Forum: General discussions
- Topic: Modifying SCF integrals
- Replies: 2
- Views: 5192
Re: Modifying SCF integrals
Dr. Jensen,
Thank you very much.
Thank you very much.
- 07 Oct 2019, 19:36
- Forum: General discussions
- Topic: Modifying SCF integrals
- Replies: 2
- Views: 5192
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...