Sciweavers

ITCC
2005
IEEE

Computing Molecular Potential Energy Surface with DIET

14 years 4 months ago
Computing Molecular Potential Energy Surface with DIET
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.
Emmanuel Jeannot, Gerald Monard
Added 25 Jun 2010
Updated 25 Jun 2010
Type Conference
Year 2005
Where ITCC
Authors Emmanuel Jeannot, Gerald Monard
Comments (0)