An XML based format is presented for representing quantities such as molecular geometries, basis sets, and similar information requiring a small amount of data. Preliminary applications using also a HDF5 based format for handling large data are also presented.
C. Angeli, G.L. Bendazzoli, S. Borini, R. Cimiraglia, A. Emerson, S. Evangelisti, et al. (2007). The problem of interoperability: a common data format for quantum chemistry codes. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 107, 2082-2091 [10.1002/qua.21387].
The problem of interoperability: a common data format for quantum chemistry codes
BENDAZZOLI, GIAN LUIGI;MONARI, ANTONIO;
2007
Abstract
An XML based format is presented for representing quantities such as molecular geometries, basis sets, and similar information requiring a small amount of data. Preliminary applications using also a HDF5 based format for handling large data are also presented.File in questo prodotto:
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