How do you get partial atomic charges from the ACF.dat File

Bader charge density analysis

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cdemone
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How do you get partial atomic charges from the ACF.dat File

Post by cdemone »

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 5.9858 155.5319
--------------------------------------------------------------------------------

How to I get partial atomic charges from this data?
graeme
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Re: How do you get partial atomic charges from the ACF.dat File

Post by graeme »

I expect that you don't have core charges for the H atoms because their net charge is zero.
The total number of electrons, 8.1643, is also a little puzzling; I would expect 8, or maybe 10.
cdemone
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Joined: Thu Sep 08, 2016 8:23 pm

Re: How do you get partial atomic charges from the ACF.dat File

Post by cdemone »

Yes, I have found the problem and you are right. Thanks for all your help Dr.Graeme.
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