Multiwfn forum

Aggy123456

Member

Registered: 2021-12-17

Posts: 3

Total interaction using two triplet fragments in ETS-NOCV

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

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

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

Aggy123456

Member

Registered: 2021-12-17

Posts: 3

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

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