Search found 2 matches

by marcingronowski
01 Oct 2018, 15:21
Forum: Running Dalton
Topic: ESR at CI level - SIRIF file problem
Replies: 3
Views: 2491

Re: ESR at CI level - SIRIF file problem

Thank you for your job. I'm going to do some test.

Best wishes
Marcin
by marcingronowski
28 Sep 2018, 14:15
Forum: Running Dalton
Topic: ESR at CI level - SIRIF file problem
Replies: 3
Views: 2491

ESR at CI level - SIRIF file problem

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...