Unexpected property symmetry error while computing NICS values

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

Post Reply
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

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!


(95.43 KiB) Downloaded 41 times

Post Reply

Who is online

Users browsing this forum: No registered users and 4 guests