Charges on molecules with high symmetry

maharan · Post by **maharan** » Mon Sep 17, 2007 5:39 am

Hello,
I am calculating charges on benzene. The cube file is generated with G03 which detects D6h symmetry. However, chargers on carbons I get from bader program vary by 5% from correct values (I check charges from total density, density coming from particular orbitals etc). The sum of charges is correct.

I know that one of the reason might be position of molecule inside the grid (should be in the center). I would expect the grid should be also of equal size in every direction.
Are there any other reasons why bader program does not deal well with symmetrical molecules like benzene?

andri · Post by **andri** » Tue Sep 18, 2007 4:26 pm

Have you tried to play around with the mesh density?

maharan · Post by **maharan** » Wed Sep 19, 2007 4:20 am

Not yet...I thought that before I start playing with mesh parameters I would like to know if obtaining correct results is possible at all.