Thank you for your quick reply!
]]>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
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