I will setup a single point energy calculation using Gaussian for a system containing atoms of B-N-Ni, B-N-Pb and B-N-Cd.
I am interested in the electronic wavefunction analysis of the three systems. Specifically, topology analysis for any real space function, such as electron density. The determination of critical points (CPs), topology paths and interbasin surfaces together with population analysis using different schemes (Hirshfeld, ADCH, RESP, etc.) all using the software Multiwfn.
I need two suggestions:
A good basis set I can use for the three systems.
Here good means that the obtained wavefunction are reliable to be used in such type and analysis given valid results.
(As I will compare the results, I will need the same type of basis sets for all three.)