Multiwfn forum / Total interaction using two triplet fragments in ETS-NOCV

Re: Total interaction using two triplet fragments in ETS-NOCV

dummy@example.com (Aggy123456) — Sat, 18 Dec 2021 18:46:15 +0000

Dear Tian,
Sorry that makes perfect sense!
Thanks so much!
Aggy

Re: Total interaction using two triplet fragments in ETS-NOCV

dummy@example.com (sobereva) — Sat, 18 Dec 2021 00:20:35 +0000

Dear Aggy,

Please always input command according to the example show on screen. Multiwfn doesn't support command like "1+20", you should input "1,20" instead. If it is not the case, please provide screenshot.

Best regards,

Tian

Total interaction using two triplet fragments in ETS-NOCV

dummy@example.com (Aggy123456) — Fri, 17 Dec 2021 18:07:47 +0000

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