bond critical points

Bader charge density analysis

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lkasillas77
Posts: 4
Joined: Tue Sep 15, 2020 11:20 am

bond critical points

Post by lkasillas77 »

Hi,
I recently discovered the critical point calculation option.
The charge density at the critical point, and to which atoms the bonding belongs to, would be great information to have.

Thanks, and all the best
wc5879
Posts: 13
Joined: Thu May 22, 2014 7:49 pm

Re: bond critical points

Post by wc5879 »

Hi

Thank you for your interest in the code!
I'm working on implementing these functions. Getting the charge density at the bond critical point is easy and will come in the next few days.
Getting which atoms the bond belongs to can be a bit harder. I'll let you know when a initial version is ready for testing!

Thanks
Ray
lkasillas77
Posts: 4
Joined: Tue Sep 15, 2020 11:20 am

Re: bond critical points

Post by lkasillas77 »

Great! Thanks!
wc5879
Posts: 13
Joined: Thu May 22, 2014 7:49 pm

Re: bond critical points

Post by wc5879 »

Now you can find charge density written out for each critical point in the file CPFU00.dat
sergey
Posts: 1
Joined: Mon Nov 09, 2020 11:41 am

Re: bond critical points

Post by sergey »

Hi,
Сould you please explain how to get the file CPFU00.dat? I did not find any mention of him on the page http://theory.cm.utexas.edu/henkelman/code/bader.
Thanks
wc5879
Posts: 13
Joined: Thu May 22, 2014 7:49 pm

Re: bond critical points

Post by wc5879 »

[quote=sergey post_id=18690 time=1604923328 user_id=11898]
Hi,
Сould you please explain how to get the file CPFU00.dat? I did not find any mention of him on the page http://theory.cm.utexas.edu/henkelman/code/bader.
Thanks
[/quote]

Hi Sergey

With the most updated code (unpublished) you can run bader -cp to get CPFU00.dat
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