Multiwfn official website: http://www.shanxitv.org/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com
You are not logged in.
Pages: 1
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)
Pages: 1