Past, present, and future of semiempirical methods

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• Dr James J P Stewart, Stewart Computational Chemistry, Colorado Springs, USA
• Thursday 16 September 2010, 14:15-15:30
• Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

If you have a question about this talk, please contact Susan Begg.

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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• Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry

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