UT theoretical chemistry code forum

Good day. I am trying to validate these AIM charge computations against older AIMPAC computations. It looks like I cannot get agreement between the methods for methyl acetate where the .fchk file was made using the MP2/AUG-cc-pvdz level and basis set using Gaussian. The differences can be summarized ...

Hi. I am really glad to see further development in Bader's topological analysis. And any work that makes the analysis faster is a miracle!

Anyhow, I would like to know if you could increase capabilities somewhat. I published a couple of papers characterizing groups by their AIM properties (Arturo ...