Author Topic: Script to convert electron density to charge density?  (Read 63 times)

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Offline dprai

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Dear experts,

Is there any way or script to convert the obtained electron density to charge density ?

The reason for bringing up this topic is to analyse the charge density difference between the adsorbate and the adsorbed molecules during the absorption process.


Offline AsifShah

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Re: Script to convert electron density to charge density?
« Reply #1 on: May 26, 2022, 15:50 »
What do you mean by charge density? I think mostly electron density is useful quantity. Also, i you want differences you can you can use electron difference density or mulliken charge or bader charge analysis.