Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

Author:

Rossi Elda1,Evangelisti Stefano2,Laganà Antonio3,Monari Antonio4,Rampino Sergio3,Verdicchio Marco35,Baldridge Kim K.6,Bendazzoli Gian Luigi7,Borini Stefano8,Cimiraglia Renzo9,Angeli Celestino9,Kallay Peter10,Lüthi Hans P.11,Ruud Kenneth12,Sanchez-Marin José13,Scemama Anthony2,Szalay Peter G.14,Tajti Attila14

Affiliation:

1. SuperComputing Applications and Innovation Department; CINECA; via Magnanelli, 6/3, Casalecchio di Reno/Bologna I-40033 Italy

2. Laboratoire de Physique Quantique; UMR 5626, Université de Toulouse et CNRS 118, Route de Narbonne; Toulouse Cedex F-31062 France

3. Department of Chemistry; University of Perugia; Via Elce di sotto, 8 Perugia I-06123 Italy

4. Université de Lorraine et CNRS, Boulevard des Aguilettes, Vandoeuvre-lès-Nancy; Cedex F-54506 France and CNRS, Théorie-Modélisation-Simulation SRSMC, Boulevard des Aiguillettes, Vandoeuvre-lés-Nancy CEDEX, F-54506, France

5. CNRS-Laboratoire Reactions et Génie des Procédés (LRGP), ENSIC, 1, rue Grandville; Nancy Cedex F-54001 France

6. Organic Chemistry Institute; University of Zürich; Winterthurerstrasse 190 Zürich CH-8057 Switzerland

7. Dipartimento di Chimica Industriale “Toso Montanari,”; Università di Bologna; Viale Risorgimento 4 Bologna I-40136 Italy

8. QuantumWise A/S; Lersø Parkallé 107 Copenhagen DK-2100 Denmark

9. Dipartimento di Chimica; Università di Ferrara; Via Borsari 46 Ferrara I-44121 Italy

10. Department of Physical Chemistry and Materials Science; Budapest University of Technology and Economics; P.O. Box 91 Budapest H-1521 Hungary

11. Department of Chemistry and Applied Biosciences; ETH Zürich; Wolfgang-Pauli-Strasse 10 Zürich CH-8093 Switzerland

12. Department of Chemistry; CTCC, University of Tromsø; Tromsø N-9037 Norway

13. Instituto de Ciencia Molecular; Universitat de Valencia, Edificio de Institutos; Campus de Paterna Valencia E-46980 Spain

14. Institute of Chemistry; Eötvös Loránd University; Pázmány sétány 1/A Budapest H-1117 Hungary

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

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