CCL: AIM2000 and integration of atomic basins



 Sent to CCL by: "Radoslaw  Kaminski" [rkaminski.rk]-[gmail.com]
 Hello Everyone,
 I have calculated the electronic structure of some organic molecules having
 oxygen or sulphur, the total number of non-hydrogen atoms is about 20-25, with
 B3LYP/6-311++G**. After obtaining the WFN file and doing the integration (in
 AIM2000 program) of all atoms the sum of AIM charges is about 1.3 e... Is it OK
 or not? I think that is quite big value. All atoms were integrated well (the
 integrated Laplacian was good).
 Can somebody comment on it or help me with improving the method? It is connected
 with the stability of wave function?
 All the best
 Radek Kaminski