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.
The problem of interoperability: a common data format for quantum chemistry codes / 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. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - STAMPA. - 107:(2007), pp. 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:
Eventuali allegati, non sono esposti
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
