Multiwfn forum

Thanks for the reply. Indeed I can get the composition of NOCV orbitals and pairs as you said from Orca's wavefunctions.

I would however have a few additional questions:

1. In the decomposition I get the contributions of each atom to the two orbitals as well as "pair". It is clear that for the orbitals it is just the percentage to the total orbital and more or less adds up to 100%. However, I wonder how the pair contribution is determined. I see that it adds up to 0, so it probably is related to the total electron flow (which obviously has to end up at 0). However, I don't see where this comes from. I naively assumed that for the pair you more or less just take the difference of the contributions to both orbitals of the pair? That does not seem to be the case, though. Can I get the share of electrons moved to/from an atom by multiplying the pair% with the eigenvalue or would I have to do something else?

2. I noted that the sum over all atoms/orbitals... does not perfectly add up even at much lower threshholds then default (I set it to 0.005%), e.g., when decomposing for atoms, I get a total of 99.99% for one orbital and 99.92% for the other orbital. I then get 0.03% for the pair. Is there a way to get the percentages with more digits to prevent rounding errors and similar things? How good is the accuracy of the method in the first place?

Thanks for all,
Kevin