[QE-users] Bond population

[Guido Menichetti]

Dear Akhil,


In general, how do you plan to calculate these quantities?

What theory/method would you use? QE can do many things.

There are also codes that interface with QE that can be useful for your

purpose but it depends on the method you would like to use.


For example, CRITIC2 implements Bader's theory using the charge density calculated with

QE and maybe it is useful to calculate what you need.


I imagine there are other methods you can use as well.


HTH


Regards

Guido.

________________________________
Da: users <users-bounces at lists.quantum-espresso.org> per conto di Akhil g.nair via users <users at lists.quantum-espresso.org>
Inviato: martedì 19 settembre 2023 07:59:51
A: users at lists.quantum-espresso.org
Oggetto: [QE-users] Bond population

Dear Sir/Madam,

I want to study how the bond population (covalent vs. ionic ratio) and bond strength changes when we substitute an atom with another. As I am new to QE, I am not very aware of most of the modules available with it. Please let me know what is the procedure for this.

Regards
Akhil
HBNI, India
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