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PeterP
peter.pyridin@gmx.de

thank you for your reply, that helped a lot! I did not even consider to use the molden program itself as i never used it before. But it works fine...

Concerning the "janpa" code .. well: It works. It first of all calculates Mulliken and Lowdin populations (from density matrix and overlap matrix), then creates NAOs and computes Natural charges / NPA. It also computes the Wiberg/Mayer bond orders.

I performed a small job on Methylamin (RHF/3-21G) and checked the results (all of the mentioned above) against Firefly-Results and (Weinholds) NBO results. They fit quite good.

But the results from my Iron-complex (PEB0 /def2-SVP) did not match. Lowdin pop are different, NPA and the wiberg bond orders are partially completely different. Maybe someone has an idea why this is the case ?


Best regards,
PeterP