I think the grid density is high enough it is like this
calculation at a grid of 907* 551* 730 points
origin at 0.00000 0.00000 0.00000
normalised grid vectors:
x y z
1. vector: 0.00000 0.00000 1.00000
2. vector: 0.00000 1.00000 0.00000
3. vector: 1.00000 0.00000 0.00000
minimum ...
Search found 2 matches
- Mon Aug 24, 2009 9:43 am
- Forum: Bader
- Topic: asymmetric bader charges
- Replies: 12
- Views: 193761
- Sun Aug 23, 2009 11:18 pm
- Forum: Bader
- Topic: asymmetric bader charges
- Replies: 12
- Views: 193761
asymmetric bader charges
Hello,
For some symmetric molecule like a simple c2h4 i would expect to have same charges on each atom but when i align the c-c axis along one of the grid axis i got different charges on each carbon atom even though the total number of electrons is correct:
# X Y Z CHARGE MIN DIST ATOMIC VOL ...
For some symmetric molecule like a simple c2h4 i would expect to have same charges on each atom but when i align the c-c axis along one of the grid axis i got different charges on each carbon atom even though the total number of electrons is correct:
# X Y Z CHARGE MIN DIST ATOMIC VOL ...