Multiwfn forum

Usman Ali

Member

Registered: 2021-10-13

Posts: 13

Unit of HDI and EDI

Dear Tian Lu!
1. Here what should be the unit of hole delocalization index (HDI) and electron delocalization index (EDI)?
2. Why the values of HDI and EDI are in 2 decimal digits (two digits after decimal)?
3. Is it possible to obtain the three digits after decimal?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Unit of HDI and EDI

1 Unit is a.u. (atomic unti)

2 Because using two decimal places to represent the data is accurate enough.

3 It is possible, simply changing the outputting format and recompile Multiwfn. But I don't think there is any evident reason to keep three decimal places.