UT theoretical chemistry code forum

Dear all,
Does anybody know how the bader change *.cube file to ACF.dat
can you show some detail or recommend some papers related to this.
Thank you very much

Hi I put one of the wired result here. The charge density file ACF.dat, the inputfile and output file. 4d9 5s1 as the valence orbital.Bader only shows about 5 electrons. Specify SystemLabel (or 'siesta' if none): Pd33-2 Now define the grid cell for your XCrysDen plot. Note that it can be arbitrarily...

Hi， I calculate the Au10 cluster by siesta , check the charge density by bader, and get weird result. The result ACF.dat shows no matter the total charge and atomic charge, they are not correct. # X Y Z CHARGE MIN DIST ATOMIC VOL ----------------------------------------------------------------------...