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Updated: Jan 26, 2026

Three-Dimensional Reconstruction of Orbital Fractures
Published on: May 16, 2025
What is semiempirical molecular orbital theory approximating?
Johannes T Margraf1, Pavlo O Dral2
1Chair for Theoretical Chemistry, Technische Universität München, Lichtenbergstr. 4, 85747, Garching, Germany. johannes.margraf@ch.tum.de.
Abstract:
We elucidate the approaches used to incorporate electron correlation in existing semiempirical molecular orbital theory (SEMO) methods and compare them with the techniques used in other quantum chemical methods. After analyzing expressions for electron correlation in ab initio wavefunction theory, density functional theory, and density functional-based tight-binding (TB) methods, we suggest a framework for developing hybrid TB-SEMO methods. We provide a numerical proof-of-concept for such a method based on the OM2 method.
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