The problem of interoperability: A common data format for quantum chemistry codes

被引：32

作者：

Angeli, C.

Bendazzoli, G. L.

Borini, S.

Cimiraglia, R.

Emerson, A.

Evangelisti, S.

Maynau, D.

Monari, A.

Rossi, E.

Sanchez-Marin, J.

Szalay, P. G.

Tajti, A.

机构：

[1] CINECA, I-40033 Casalecchio Di Reno, BO, Italy

[2] Univ Ferrara, Dipartmento Chim, I-44100 Ferrara, Italy

[3] Univ Bologna, Dipartimento Chim Fis & Inorgan, I-40136 Bologna, Italy

[4] Univ Toulouse 3, Phys Quant Lab, F-31062 Toulouse, France

[5] Univ Valencia, Dept Quim Fis, Fac Quim, Inst Ciencia Mol, E-46100 Valencia, Spain

[6] Eotvos Lorand Univ, Inst Chem, H-1518 Budapest, Hungary

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2007年 / 107卷 / 11期

关键词：

quantum chemistry; interoperability; XML; HDF5;

D O I：

10.1002/qua.21387

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A common format for quantum chemistry (QC), enhancing code interoperability and communication between different programs, has been designed and implemented. An XML-based format, QC-ML, is presented for representing quantities such as geometry, basis set, and so on, while an HDF5-based format is presented for the storage of large binary data files. Some preliminary applications that use the format have been implemented and are also described. This activity was carried out within the COST in Chemistry D23 project "MetaChem," in the Working Group "A metalaboratory for code integration in ab initio methods." (C) 2007 Wiley Periodicals, Inc. Int J.

引用

页码：2082 / 2091

页数：10

共 33 条

[1]

ANDERSSON K, MOLCAS VERSION 6 2

[2] Third-order multireference perturbation theory:: The n-electron valence state perturbation-theory approach -: art. no. 054108 [J].