QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: dprai on May 26, 2022, 11:44

Title: Script to convert electron density to charge density?
Post by: dprai on May 26, 2022, 11:44

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.

Title: Re: Script to convert electron density to charge density?
Post by: AsifShah 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.