Search found 4 matches

by jiddy
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 ...
by jiddy
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 ...
by jiddy
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 ...
by jiddy
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?