Charges on molecules with high symmetry
Posted: 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?
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?