Multiwfn forum

Oenomaus

Member

Registered: 2020-05-11

Posts: 1

d-band center and DOS

I am wondering if it is possible to calculate the d-band center (for applying d-band theory) using either "DOS plot section (10)" or other functions (200) i.e. "calculate center, the first and second moments..." from a fchk file (PBC-DFT calculation, Gaussian 16)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: d-band center and DOS

I am not familiar with d-band theory, it seems that there is no function in Multiwfn that has close relationship with your problem.