Print out the results of QTAIM

Bader charge density analysis

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Yuan Li
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Joined: Wed May 11, 2022 12:03 am

Print out the results of QTAIM

Post by Yuan Li »

Hi everyone,

I was wondering is it possible to perform quantum theory of atoms in molecules (QTAIM) analysis based on CHGCAR with Bader code? And how to print out these information, for example, bond critical-point topological electron density, Laplacian, electronic energy density, etc,?

Thanks in advance!
Posts: 21
Joined: Thu May 22, 2014 7:49 pm

Re: Print out the results of QTAIM

Post by wc5879 »

bader -cp CHGCAR_sum

This will find the CPs for you together with info written in CPFU00.dat
It will tell you if the analysis passed/failed for a crystal/molecule system.
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