Multiwfn forum

kistry100

Member

Registered: 2024-05-07

Posts: 3

values: ELF

how can I get only the values: total ELF, ELFs and ELFp, without drawings. I can make drawings.

Last edited by kistry100 (2024-05-07 18:14:30)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: values: ELF

I don't know what is ELFs and ELFp, do you mean ELF-sigma and ELF-pi?

I also don't know what do you want to obtain exactly, do you mean bifurcation value?

kistry100

Member

Registered: 2024-05-07

Posts: 3

Re: values: ELF

Yes I want to obtain mean bifurcation values of ELFσ and ELFπ. Study of the influence of substituents on the delocalization of pi electrons in polyphenol chains

Last edited by kistry100 (2024-05-08 12:51:27)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: values: ELF

Section 4.5.3 of Multiwfn manual clearly illustrated how to obtain exact bifurcation value for ELF-pi and ELF-sigma by topology analysis. After obtaining the values, manually taking their average.