Re: d-band center and DOS

dummy@example.com (sobereva) — Mon, 11 May 2020 15:09:20 +0000

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

d-band center and DOS

dummy@example.com (Oenomaus) — Mon, 11 May 2020 13:47:19 +0000

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)