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
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# X Y Z CHARGE MIN DIST ATOMIC VOL
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1 Pt 3.8726 1 ...
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: 18471
- Sun Dec 29, 2013 12:13 pm
- Forum: Bader
- Topic: Bader analysis of transition metal for Gaussian cube file
- Replies: 3
- Views: 18471
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 ...
The results are listed here
Pt5Ru2 cluster
ACF.valence.dat
::::::::::::::
# X Y Z CHARGE MIN DIST ...