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 ...
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- Wed May 11, 2022 12:18 am
- Forum: Bader
- Topic: Print out the results of QTAIM
- Replies: 1
- Views: 73274