Search found 3 matches
- Sat Jan 21, 2006 4:35 pm
- Forum: Bader
- Topic: Spurious bader charges
- Replies: 13
- Views: 36042
I computed again the ethylene molecule with a different orientation of this molecule in the cell: I turnt the molecule inside the cell so that none of its symmetry planes were aligned with the cell's walls. Bader charges seem now to be more reasonable. # X Y Z VORONOI BADER % MIN DIST --------------...
- Wed Jan 18, 2006 8:31 pm
- Forum: Bader
- Topic: Spurious bader charges
- Replies: 13
- Views: 36042
- Wed Jan 18, 2006 10:24 am
- Forum: Bader
- Topic: Spurious bader charges
- Replies: 13
- Views: 36042