Unexpected property symmetry error while computing NICS values

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Joined: 27 Nov 2020, 16:36
First name(s): Jules
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Affiliation: UGA Grenoble
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Unexpected property symmetry error while computing NICS values

Post by salamander » 27 Nov 2020, 17:33

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!


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