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Book Chapter

Semiempirical methods

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Thiel,  Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Thiel, W. (2000). Semiempirical methods. In J. Grotendorst (Ed.), Modern Methods and Algorithms of Quantum Chemistry. Jülich: John von Neumann Institute for Computing.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0024-2B22-3
Abstract
Recent methodological advances in semiempirical quantum chemistry and associated algorithmic developments are reviewed. After a brief overview over the current status of established semiempirical methods, the following topics are covered: new general-purpose methods with orthogonalization corrections, MNDO-NMR chemical shifts, analytic derivatives, parallelization of semiempirical codes, and linear scaling vs combined QM/MM approaches.