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What is semiempirical molecular orbital theory approximating?

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Dral,  Pavlo O.
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Margraf, J. T., & Dral, P. O. (2019). What is semiempirical molecular orbital theory approximating? Journal of Molecular Modeling, 25(5): 119. doi:10.1007/s00894-019-4005-8.


Cite as: http://hdl.handle.net/21.11116/0000-0003-ACA4-2
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.