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FORTRAN interface for code interoperability in quantum chemistry: the Q5Cost library.

Abstract：

:Ab initio quantum-chemistry programs produce and use large amounts of data, which are usually stored on disk in the form of binary files. A FORTRAN library, named Q5Cost, has been designed and implemented in order to allow the storage of these data sets in a special data format built with the HDF5 technology. This data format allows the data to be represented as tree structures and is portable between different platforms and operating systems, making code interoperability and communication much easier. The libraries have been used to build many interfaces among different quantum chemistry codes, and the first scientific applications have been realized. This activity was carried out within the COST in Chemistry D23 project "MetaChem", in the Working Group "A meta-laboratory for code integration in ab initio methods".

journal_name

J Chem Inf Model

journal_title

Journal of chemical information and modeling

authors

Borini S,Monari A,Rossi E,Tajti A,Angeli C,Bendazzoli GL,Cimiraglia R,Emerson A,Evangelisti S,Maynau D,Sanchez-Marin J,Szalay PG

doi

10.1021/ci7000567

subject

Has Abstract

pub_date

2007-05-01 00:00:00

pages

1271-7

issue

3

eissn

1549-9596

issn

1549-960X

journal_volume

47

pub_type

杂志文章

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