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 when searching for this particular error on the doc/the forums, and I don't really know what I'm doing wrong, not being very familiar with DALTON.
When I try the computation with less ghost atoms (I've tried with 100 instead of 300), I don't get any errors.
Finally, I've upsized the values of MXCENT, MXCENT_QM and MAXLBL before my build to 3000 for each of them, I don't know if it's related.
Hope you can help me!
Thanks,
Jules
Unexpected property symmetry error while computing NICS values
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- Posts: 1
- Joined: 27 Nov 2020, 16:36
- First name(s): Jules
- Last name(s): Bharais
- Affiliation: UGA Grenoble
- Country: France
Unexpected property symmetry error while computing NICS values
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