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Ouvrages Année : 2008

Q5Cost format and library: a tutorial about the common format for quantum chemistry interoperability

Anthony Scemama
Stefano Evangelisti
Elda Rossi
  • Fonction : Auteur

Résumé

A user guide concerning the use of the Q5Cost format and library is presented. The present tutorial is aimed to the Quantum Chemistry developers who wish to exploit the Q5Cost capabilities in their own code. Q5Cost is a data format for interchange and interoperability, specifically designed for Quantum Chemistry programs, and was proposed within a COST activity. A brief recall of the format and library structure is presented. The installation procedure, the naming convention and the coding strategy are fully illustrated in a tutorial style. Many examples are provided and discussed in order to facilitate the usage for the final programmer. Several utilities have been delivered for the use of the developers and the users of the library, as well as various converters for well-known Quantum Chemistry codes.
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Dates et versions

hal-01539074 , version 1 (22-12-2022)

Identifiants

  • HAL Id : hal-01539074 , version 1

Citer

Antonio Monari, Anthony Scemama, Stefano Evangelisti, Elda Rossi. Q5Cost format and library: a tutorial about the common format for quantum chemistry interoperability. Laganà, Antonio. ICTP, 24, pp.103-124, 2008, Lecture notes, 929500342X. ⟨hal-01539074⟩
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