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saeed_E

Member

Registered: 2019-12-21

Posts: 330

How to obtain Pauli repulsion in QTAIM analysis?

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

Last edited by saeed_E (2025-10-09 04:00:05)