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Dear Tian,
Sorry that makes perfect sense!
Thanks so much!
Aggy
Hey,
I've been looking at ETS-NOCV of two triplet fragments combining to make a double bond (eg triplet carbenes to ethane and some heavier analogues) which works great. However, when trying to combine the alpha and beta NOCV pairs to generate orbitals representing the σ and π interactions (similar to in the manual pg 813 of the 3.8 manual) muliwfn crashes consistently regardless of the system! The way I tried to do this was too input for example "1+20" when prompted what orbitals to view. I wondered if I was just doing something horribly wrong or if this is a bug others where seeing?
Thanks
Aggy
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