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QTAIM in OPENMX
Date: 2018/04/03 00:35
Name: Reza

Hi Developers,

Is it possible to introduce "Quantum Theory of Atoms in Molecules" in OPENMX? Bader charges, bond path, ... are very accurate for chemical interpretation of the results. It seems that ABINIT developers have introduced some AIM functions in their code, but ABINIT is very slow in SMP systems.

Thanks
Reza
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