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2 questions
5
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0
answers
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ORCA failed during NEB-TS ONIOM [closed]
Thanks in advance for any help provided. I was trying to find the transition state of a diels alder reaction and considering my system's bulkiness I wanted to try a NEB calculation considering part of ...
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6
votes
0
answers
761
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How do you perform parallelization of NEB-TS in ORCA? [closed]
I have tried running a NEB-TS calculation in orca with %pal nprocs 32, but I get an error saying ...
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