Thank you for your job. I'm going to do some test.
Search found 2 matches
Search found 2 matches • Page 1 of 1
- 28 Sep 2018, 14:15
- Forum: Running Dalton
- Topic: ESR at CI level - SIRIF file problem
- Replies: 3
- Views: 2491
Dear Dalton Community, I'm trying to perform a computation of ESR g-tensor at CI level. At MCSCF level (both with CAS and RAS space) it works perfectly. At CI level (SIRIUS) I got the following error: *** ERROR (MOLLAB), MOLECULE label SIR IPH not found on unit 10 File name: /net/scratch/people/plgm...