<![CDATA[Multiwfn forum / Should augmented basis be used for Hirshfeld charges?]]> http://sobereva.com/wfnbbs/viewtopic.php?id=519 Sun, 20 Jun 2021 11:07:59 +0000 FluxBB <![CDATA[Re: Should augmented basis be used for Hirshfeld charges?]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=1848#p1848 Hirshfeld analysis is fully compatible with diffuse functions. So, do not worry.

]]> Sun, 20 Jun 2021 11:07:59 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=1848#p1848 <![CDATA[Should augmented basis be used for Hirshfeld charges?]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=1847#p1847 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.

]]> Sun, 20 Jun 2021 07:28:36 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=1847#p1847