Multiwfn forum

I have calculated the DFT wavefunction of amine-metal complexes with g09 and outputted wfn files. The Cu and Fe atoms have ECPs.

Multiwfn recognizes the ECPs and handles the whole complex very well and calculates well the atomic charges by integrating electron density over the atomic basin+atomic centers.

Now I want to consider the fragments of the complex to see how the atomic charges change when in the complex. I calculated each fragment separately but keeping the rest of the complex as ghost atoms (basis sets centered on a point with no nucleus or electrons), so, i take it, I can avoid a kind of basis set superposition error, since the whole complex is calculated with all the atoms' basis sets.

When I input the fragments' WFN to Multiwfn, first, I get "unrecognized atom" errors for all the ghost atoms, which I ignore by hitting enter. Then I calculate the basins and get the first problem: some attractors are insignificant (<1E-5) and have three choices.

If I "do nothing", next when trying to integrate with mixed basin+atomic center I get an "unable to assign attractor to atom" error which I have the opion to ignore by hitting enter, but the process halts anyway. If I choose 2 "mark insignificant attractors as unassigned" or 3 "join insignificant basins to nearest significant ones", it correctly recognizes the basins belonging to the real atoms and calculates (basin integration+atomic center) charges. But the normalization factor in those cases is ridiculous (around 0,28) so I get ridiculously big charges.

Am I doing something wrong? Or is it Multiwfn getting confused by the ghost atoms?

How is the normalization factor calculated? Maybe I can calculate it correctly on my own?

Is a fix necessary?

Thanks!

ps: I pasted an output in https://drive.google.com/open?id=0BzbGy … ExVTklDQms