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#1 2018-07-08 16:23:20

PedroS
Member
Registered: 2018-06-28
Posts: 10

Pseudopotentials and Atomic dipole moment corrected Hirshfeld charges

I have seen that computation of Hirshfield charges from a wavefunction using pseudopotentials yields charges which do not take the "missing" core electrons into consideration : e.g. if a pseudopotential removes 10 electrons from 1st transition row metal, the final charge comes as (for example) 10.222  rather than 0.222

Since these charges will naturally yield a dipole moment quite different from the one obtained with the "full electron count", dos that mean that the Atomic dipole moment corrected Hirshfeld charges computed by multiwfn are meaningless for these pseudopotential computations?

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#2 2018-07-08 22:02:08

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 138
Website

Re: Pseudopotentials and Atomic dipole moment corrected Hirshfeld charges

I updated the code today again, please download the latest 3.6(dev) verison, the problem you mentioned has been fixed. I think currently the code should be almost perfect.

Thank you very much for helping me to improve the code of loading GAMESS-US/Firefly output files in recent days!

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