UT theoretical chemistry code forum

I think the grid density is high enough it is like this calculation at a grid of 907* 551* 730 points origin at 0.00000 0.00000 0.00000 normalised grid vectors: x y z 1. vector: 0.00000 0.00000 1.00000 2. vector: 0.00000 1.00000 0.00000 3. vector: 1.00000 0.00000 0.00000 minimum increment maximum 1....

Hello, For some symmetric molecule like a simple c2h4 i would expect to have same charges on each atom but when i align the c-c axis along one of the grid axis i got different charges on each carbon atom even though the total number of electrons is correct: # X Y Z CHARGE MIN DIST ATOMIC VOL -------...