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检索条件"主题词=Geometry Optimization Calculations"
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An Evaluation of Parallel Numerical Hessian calculations
An Evaluation of Parallel Numerical Hessian Calculations
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23rd International Symposium on High Performance Computing Systems and Applications
作者: Staveley, Mark S. Poirier, Raymond A. Bungay, Sharene D. Mem Univ Newfoundland Dept Chem St John NF A1B 3X5 Canada
The calculation of the Hessian (or force constant matrix), is an important part of geometry optimization calculations. The process of calculating the Hessian can be demanding in both computational time and resources. ... 详细信息
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