Multiwfn forum / The composition of NOCV pairs

Re: The composition of NOCV pairs

dummy@example.com (shtajner) — Tue, 17 Mar 2026 10:25:12 +0000

Thank you very much!

Re: The composition of NOCV pairs

dummy@example.com (sobereva) — Mon, 16 Mar 2026 23:32:43 +0000

Please check Section 3.10.1 of Multiwfn manual, the correspondence is given.

The composition of NOCV pairs

dummy@example.com (shtajner) — Mon, 16 Mar 2026 17:15:51 +0000

I am having trouble assigning types of d orbitals when studying the composition of NOCV pairs. I understand that the labels are D-2, D-1, D0, D+1 and D+2, but I don't seem to fully understand which one of these are d(z2), d(x2-y2), d(xy), d(xz) and d(yz).