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ONIOM calc not passing # of unpaired electrons #1162

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tmachonkin opened this issue Jan 29, 2025 · 0 comments
Open

ONIOM calc not passing # of unpaired electrons #1162

tmachonkin opened this issue Jan 29, 2025 · 0 comments
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@tmachonkin
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I have been trying to set up and run ONION geometry-optimization calcs, and have been running into some problems.

If I run an open-shell system through xTB, it ignores my attempts to specify the number of unpaired electrons. I tried it using the input file ($spin 3) and I tried it in the command line (--uhf 3), and both times in the output file it gave

...................................................
: SETUP :
:.................................................:

  :  unpaired electrons                  0          :
  ...................................................

CoTpOPhCl2.zip

What am I doing wrong? How do I get it to run with the correct number of unpaired electrons?

@Albkat Albkat self-assigned this Mar 5, 2025
@Albkat Albkat added the bug Something isn't working label Mar 5, 2025
@Albkat Albkat added this to the v6.7.2 milestone Mar 5, 2025
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