UT theoretical chemistry code forum

By the way, I don't understand the course grid comment at all. I don't see how a course grid would improve the problem with missing core charges.

It's not really "improve" - if the grid is too sparse, zero-density volume around the nuclei may be simply "missed" by the integrating program. But ...

Dear colleagues,
I am using Bader code to analyze cube files generated either by Gaussian or GAMESS, and recently I have encountered into problems analyzing results of calculations for molecules with Y and La atoms when the basis sets with effective-core potentials were used (at the same time ...