Search found 2 matches
- Fri Sep 09, 2016 8:45 pm
- Forum: Bader
- Topic: How do you get partial atomic charges from the ACF.dat File
- Replies: 2
- Views: 11364
Re: How do you get partial atomic charges from the ACF.dat File
Yes, I have found the problem and you are right. Thanks for all your help Dr.Graeme.
- Fri Sep 09, 2016 6:52 pm
- Forum: Bader
- Topic: How do you get partial atomic charges from the ACF.dat File
- Replies: 2
- Views: 11364
How do you get partial atomic charges from the ACF.dat File
For water I have an ACF.dat file that looks like the following: X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 3.8726 5.7918 4.8685 8.1643 5.0145 1277.3475 2 5.3096 6.9020 4.8685 0.0000 5.9858 155.5319 3 2.4357 6.9020 4.8685 0.0000...