Bader's volumes

Bader charge density analysis

Moderator: moderators

Post Reply
VTur
Posts: 2
Joined: Wed Apr 02, 2008 5:46 pm

Bader's volumes

Post by VTur »

Can I calculate magnitudes of Bader’s volumes by means of your program “Bader” from file *.cub?
Top
graeme
Site Admin
Posts: 2291
Joined: Tue Apr 26, 2005 4:25 am
Contact:
Contact graeme

Re: Bader's volumes

Post by graeme »

The program will read and analyze cube files.
Top
VTur
Posts: 2
Joined: Wed Apr 02, 2008 5:46 pm

Re: Bader's volumes

Post by VTur »

But, will I have values of Bader's volumes of atoms within contour 0.001 a.e.?
Top
graeme
Site Admin
Posts: 2291
Joined: Tue Apr 26, 2005 4:25 am
Contact:
Contact graeme

Re: Bader's volumes

Post by graeme »

This is a grid-based analysis method, so the accuracy of the method will depend upon the resolution of your grid.
Top
Post Reply

Return to “Bader”