<![CDATA[Multiwfn forum / How to obtain Pauli repulsion in QTAIM analysis?]]> http://sobereva.com/wfnbbs/viewtopic.php?id=1739 Thu, 09 Oct 2025 03:09:54 +0000 FluxBB <![CDATA[How to obtain Pauli repulsion in QTAIM analysis?]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=5361#p5361 Dear Tian,
We know that the Interacting quantum atom (IQA) could be used to perform energy decomposition analysis (EDA). AIMAll software is a suitable choice to perform IQA calculations. In the AIMAll output, the sum of V_nn(A,B), V_en(A,B), V_ne(A,B), and V_ee_Coulomb(A,B) is related to the stabilizing electrostatic interaction, while V_ee_XC(A,B) represents the stabilizing orbital interaction. Could you please let me know how the destabilizing Pauli repulsion should be evaluated using AIMAll output? In other words, which term among the AIMAll outputs should be attributed to the Pauli repulsion?

Best regards,
Saeed

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