Re: Should augmented basis be used for Hirshfeld charges?

dummy@example.com (sobereva) — Sun, 20 Jun 2021 11:07:59 +0000

Hirshfeld analysis is fully compatible with diffuse functions. So, do not worry.

Should augmented basis be used for Hirshfeld charges?

dummy@example.com (roma28) — Sun, 20 Jun 2021 07:28:36 +0000

I'm calculating condensed Fukui functions to explain the reactivity of my molecules.

The manual for Multiwfn suggests using atomic dipole moment corrected Hirshfeld charges for it. However I get strange results, on some atoms in which f+ is negative.

I'm using def2-TZVPD basis set, and I'm wondering if diffuse functions can make Hirshfeld charges meaningless as they do for Mulliken charges?

I'm sorry to cross post from another forum, but I highly hope that my question will be answered here.