UT theoretical chemistry code forum

Thank you Pro Henkelman. I used the same method and basis in my caculation, but the results of bader analysis are so different. Pt6Ru ACF.valence.dat :::::::::::::: # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 Pt 3.8726 1.9626 ...

I have found that Gaussian/Bader analysis appears to give a pathologically incorrect result for the transition meatals. The DFT/B3PW91 is used in my system and the basis for metal atoms is Lanl2dz. The results are listed here Pt5Ru2 cluster ACF.valence.dat :::::::::::::: # X Y Z CHARGE MIN DIST ATOM...