Abstract
This work presents the development of an XML based language for the standardization of the information needed to build molecular rovibrational hamiltonians. This Molecular Spectroscopic Simulations Markup Language (MSSML) allows to collect and represent in a unified way the information obtained from electronic structure calculations performed in heterogeneous distributed systems, such as Internet-based Grids of computers. This standard language will permit the use of a web (Grid) services approach to automate the simulation of rovibrational spectra. © 2008 Springer-Verlag Berlin Heidelberg.
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CITATION STYLE
Díaz, J., Reyes, S., Muñoz-Caro, C., & Niño, A. (2008). MSSML: A molecular spectroscopic simulations markup language for rovibrational studies. In Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (Vol. 5072 LNCS, pp. 997–1010). https://doi.org/10.1007/978-3-540-69839-5_76
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