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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.
Pages: 1