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.
2007
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].
C. Angeli; G.L. Bendazzoli; S. Borini; R. Cimiraglia; A. Emerson; S. Evangelisti; D. Maynau; A. Monari; E. Rossi; J. Sanchez-Marin; P.G. Szalay...espandi
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/47748
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