Posts by Manzoor

Manzoor · Multiwfn and wavefunction analysis

Dear Tian,

Thanks for the quick response. I will try with your suggestions.

Best regards,
Manzoor

Manzoor · Multiwfn and wavefunction analysis

Dear All,

I want to do Charge decomposition analysis on anionic Au2O2 with Au2 and O2 as fragments. I am putting charge and multiplicity for Au2O2 as -1 and 2 respectively. However, I am not sure what should I opt for the fragments. Which combination should I choose for the fragments:

a) Anionic Au2 (with charge -1 and multiplicity 2) and anionic O2 (with charge -1 and multiplicity 2)
b) Anionic Au2 (with charge -1 and multiplicity 2) and neutral O2 (with charge 0 and multiplicity 3)
c) Anionic Au2 (with charge -1 and multiplicity 2) and neutral O2 (with charge 0 and multiplicity 1)

Thanks in advance for the help,

Manzoor

Multiwfn forum

#1 Re: Multiwfn and wavefunction analysis » Charge decomposition analysis for O2 adsorbed anionic gold clusters » 2019-06-01 08:23:30

#2 Multiwfn and wavefunction analysis » Charge decomposition analysis for O2 adsorbed anionic gold clusters » 2019-06-01 06:47:29

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