Multiwfn forum

mixedcrown

Member

Registered: 2019-05-30

Posts: 7

Using Nucleus as reference point in a Source function calculation

Dear Prof. Tian,

I am trying to identify the contribution of each atomic basin in an organometallic complex to the electron density of the central metal atom in the complex. Is it possible to do this with multiwfn since the manual says that bcps (bond critical points) is usually chosen as the reference point?

In this case, I want a nucleus to be the reference point. Kindly guide me on how to do this if it is possible.

Thanks for your usual and prompt assistance

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Using Nucleus as reference point in a Source function calculation

In principle, you can use any point as reference point for source function analysis, including nuclear position. However, I am not sure if using nuclear position as reference point could result in useful information for analyzing practical problem (I didn't notice any paper performed the analysis in this way). Anyway, you can have a try. In Multiwfn you simply need to define cartesian coordinate of the nucleus as reference point.