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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?
$\begingroup$Some comments were moved to chat (including a link to this related question). Also what @AndrewRosen is talking about is related to this answer by Susi.$\endgroup$
$\begingroup$Hirshfeld charges are known to be problematic; you should use modern iterative approaches like iterative Stockholder, instead...$\endgroup$
$\begingroup$Do you have a reference that says that augmenting a basis set causes Mulliken charges to change from meaningful to "meaningless"?$\endgroup$
