UT theoretical chemistry code forum

Can you send the cube file to me (twj916@mail.utexas.edu)? We'll see if something is going wrong.

I've calculated your system with vasp, using the same grid density as yours. I translate your molecule a little, but the structure is the same as yours. I didn't have the same problem as you. My result is: # X Y Z CHARGE MIN DIST Atom type ------------------------------------------------------------...