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Supplemental Information: Numerical Analysis of the Complete Active-Space Extended Koopmans's Theorem

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posted on 2024-09-03, 04:07 authored by Reza Hemmati, Mohammad Mostafanejad, Joseph Ortiz
This file contains additional information and 3D figures on how CAS EKT IE surface changes for the LiH molecule at different bond lengths. It also explains how data is normalized for the aforementioned figures.

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    Journal of Chemical Physics

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    Extended Koopmans's TheoremComplete Active-SpaceIonization energy

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    CC BY 4.0

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