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Computing Molecular Potential Energy Surface with DIET

Emmanuel Jeannot 1 Gerard Monard 2
1 ALGORILLE - Algorithms for the Grid
INRIA Lorraine, LORIA - Laboratoire Lorrain de Recherche en Informatique et ses Applications
Abstract : New developments in the field of theoretical chemistry require the computation of numerous Molecular Potential Energy Surfaces (PESs) to generate adequate quantum force field parameters. Because workstations alone cannot fulfill the requirements of these modern chemical advances, we present in this paper how we have tackled this problem using several up-to-date computer science technology such as grid-computing middleware, molecular databases, script interfacing, etc. An example on the optimization of semiempirical parameters for water shows the potential power of our approach and the benefit theoretical chemistry can gain with it.
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https://hal.inria.fr/inria-00000286
Contributor : Emmanuel Jeannot <>
Submitted on : Thursday, September 22, 2005 - 10:20:02 AM
Last modification on : Friday, February 26, 2021 - 3:28:02 PM

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  • HAL Id : inria-00000286, version 1

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Emmanuel Jeannot, Gerard Monard. Computing Molecular Potential Energy Surface with DIET. International Conference on Information Technology - ITCC2005, 2005, Las-Vegas, Nevada/USA. ⟨inria-00000286⟩

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