Search found 2 matches
- Mon Dec 30, 2013 2:10 am
- Forum: Bader
- Topic: Bader analysis of transition metal for Gaussian cube file
- Replies: 3
- Views: 17967
Re: Bader analysis of transition metal for Gaussian cube fil
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 ...
- Sun Dec 29, 2013 12:13 pm
- Forum: Bader
- Topic: Bader analysis of transition metal for Gaussian cube file
- Replies: 3
- Views: 17967
Bader analysis of transition metal for Gaussian cube file
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...