University of Cambridge > Talks.cam > Centre for Molecular Science Informatics > Past, present, and future of semiempirical methods

Past, present, and future of semiempirical methods

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A highly personal overview of NDDO type methods will be given. These methods exemplify semiempirical quantum chemistry in that they show that a combination of theory, reference data, and parameter optimization can result in theoretical structures of useful accuracy. When incorporated as computer programs, the result has been a set of tools that have become widely used. The focus of this talk will be on the philosophical aspects, covering the history of these methods, their steadily-increasing accuracy and range of applicability, current problems and limitations, and speculations regarding the possible futures of such methods.

This talk is part of the Centre for Molecular Science Informatics series.

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