Search found 4 matches
- Mon Jun 20, 2011 8:27 pm
- Forum: Bader
- Topic: atomic charges from bader
- Replies: 3
- Views: 22043
Re: atomic charges from bader
Is it the total number of electron or the valence electron? In the H2O case, I guess the total electron makes more sense. However, I tried the other example C2H4. The total electron in the ACF.dat is 12.000 which is 4*2+1*4. The valence electron is 4 for C but the total number is 6. It is a little ...
- Mon Jun 13, 2011 6:50 pm
- Forum: Bader
- Topic: strange BCF.dat
- Replies: 2
- Views: 17127
strange BCF.dat
I am playing with Bader code on gaussian output of a water molecule. The BCF.dat looks weird to me:
# X Y Z CHARGE ATOM DISTANCE
-------------------------------------------------------------------------
1 0.0000 -1.4415 -0.8307 0.5068 3 0.0643
2 -0.4474 0.0000 0.3126 3.6713 2 0.4583
3 0.4473 0 ...
# X Y Z CHARGE ATOM DISTANCE
-------------------------------------------------------------------------
1 0.0000 -1.4415 -0.8307 0.5068 3 0.0643
2 -0.4474 0.0000 0.3126 3.6713 2 0.4583
3 0.4473 0 ...
- Tue May 31, 2011 10:52 pm
- Forum: Bader
- Topic: atomic charges from bader
- Replies: 3
- Views: 22043
atomic charges from bader
I ran Bader with the example file for H2O (gaussian cube). The BCF.dat looks like this:
# X Y Z CHARGE ATOM DISTANCE
-------------------------------------------------------------------------
1 0.0000 -1.4362 0.9827 0.3766 3 0.0060
2 0.0000 0.0000 -0.1512 9.2510 2 0.0282
3 0.0000 1.4362 0.9827 0 ...
# X Y Z CHARGE ATOM DISTANCE
-------------------------------------------------------------------------
1 0.0000 -1.4362 0.9827 0.3766 3 0.0060
2 0.0000 0.0000 -0.1512 9.2510 2 0.0282
3 0.0000 1.4362 0.9827 0 ...
- Thu May 19, 2011 8:44 pm
- Forum: Bader
- Topic: how to visualize bader result with VMD
- Replies: 1
- Views: 33956
how to visualize bader result with VMD
Hi I ran Bader on the gaussian cube file which contains charge density using the following command.
bader [cube file]
THe following three files were generated: BCF.dat; AVF.dat; ACF.dat. Is AVF.dat the volume file? How do I visualize it in VMD?
bader [cube file]
THe following three files were generated: BCF.dat; AVF.dat; ACF.dat. Is AVF.dat the volume file? How do I visualize it in VMD?