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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 ($spin 3) and I tried it in the command line (--uhf 3), and both times in the output file it gave
I have been trying to set up and run ONION geometry-optimization calcs, and have been running into some problems.
If I run an open-shell system through xTB, it ignores my attempts to specify the number of unpaired electrons. I tried it using the input file ($spin 3) and I tried it in the command line (--uhf 3), and both times in the output file it gave
...................................................
: SETUP :
:.................................................:
CoTpOPhCl2.zip
What am I doing wrong? How do I get it to run with the correct number of unpaired electrons?
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