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by salamander
27 Nov 2020, 17:33
Forum: Running Dalton
Topic: Unexpected property symmetry error while computing NICS values
Replies: 0
Views: 1488

Unexpected property symmetry error while computing NICS values

Hi, I'm trying to compute a NICS surface calculation with DALTON, and thus I'm using a lot of ghost atoms to calculate these shielding values on a plan. When running the input file found in the output I've linked, I get the error "ERROR: unexpected property symmetry in PSOOR1". I've found no results...