UT theoretical chemistry code forum

[quote="graeme"]There is clearly some problem related to the weight method in the vacuum region. I'll need to look into that. For now, I think you can do pretty well using a small vacuum value. With the default (1e-3) I get: # X Y Z CHARGE MIN DIST ATOMIC VOL ------------------------------...

[quote="graeme"]There should be two solutions to this problem. One is to increase the grid density and use the standard algorithm. The errors in atomic charges should drop linearly with grid density. Second, you can use the "-b weight" flag to switch over to a more accurate metho...

Hi, I calculated the bader charge of H in H2 but got unequal bader charge value. The electron density was obtained from Abinit. And the electron density file was transformed into a cube file with CUT3D. The cube file was used as the input for bader charge calculation. The command ./bader -vac off wa...