Computing molecular energy surfaces on a grid

Authors:
Loriano Storchi;Francesco Tarantelli;Antonio Laganà
Affiliations:
Department of Chemistry, University of Perugia, Perugia, Italy;Department of Chemistry, University of Perugia, Perugia, Italy;Department of Chemistry, University of Perugia, Perugia, Italy
Venue:
ICCSA'06 Proceedings of the 6th international conference on Computational Science and Its Applications - Volume Part I
Year:
2006

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Abstract

SUPSIM is a web application, based on the Java Servlet technologies, to compute ab-initio potential energy surfaces of molecular systems for subsequent dynamical properties calculation. We describe the architecture of SUPSIM, its current implementation, and its possible future developments to tackle chemical systems of increasing complexity.