UT theoretical chemistry code forum

Dear Prof Graeme,
Thank you for your quick reply.

I made file of charge.cube and spindensity.cube, after that I ran bader with "bader spindensity.cube -ref charge .cube" so the spin on each atom is in ACF.dat. but what about spin up or down can I know it by Bader?

thank you

Dear sir and Bader users,

we have two question:
- I want to know if the valeurs of ACF.dat are the valeurs of spin on each atom directly or we should make an compute ?
- may we know the spin up and down or How many spin up or down in our systeme ?

thank in advance

Dear Prof Graeme,

Thank you for your quick reply.

First, I should do file "charge.cube" than I make file " spin.cube" after that I'll run bader with this order " bader spin.cube -ref charge .cube" , right or not ?

So which file can I get magnetic moment? in ACF.dat ?

Best wishes

Dear Bader admin and users,
Runing Bader with "charge.cube", I can get the charge on each atom from ACF.dat. what about the magnetic moment (spin_up - spin_down) of the atom? What shall I do?

Any suggestion will be appreciated.

Best Wishes,

Fadwa

Hallo

Me too, I am new user of Bader, I download the source code (Ubuntu 12.10 (64)) but I didn't know How to compile it? Also run it? please give me some help.

Thanks