Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

Jógvan Magnus Haugaard Olsen*, Simen Reine, Olav Vahtras, Erik Kjellgren, Peter Reinholdt, Karen Oda Hjorth Dundas, Xin Li, Janusz Cukras, Magnus Ringholm, Erik D. Hedegård, Roberto Di Remigio, Nanna H. List, Rasmus Faber, Bruno Nunes Cabral Tenorio, Radovan Bast, Thomas Bondo Pedersen, Zilvinas Rinkevicius, Stephan P.A. Sauer, Kurt V. Mikkelsen, Jacob KongstedSonia Coriani, Kenneth Ruud, Trygve Helgaker, Hans Jørgen Aa Jensen, Patrick Norman*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for automatized fragmentation and parameterization of complex molecular environments. The platform is written in Python and defines a means for library communication and interaction. Intermediate data such as integrals are exposed to the platform and made accessible to the user in the form of NumPy arrays, and the resulting data are extracted, analyzed, and visualized. Complex computational protocols that may, for instance, arise due to a need for environment fragmentation and configuration-space sampling of biochemical systems are readily assisted by the platform. The platform is designed to host additional software libraries and will serve as a hub for future modular software development efforts in the distributed Dalton community.

Original languageEnglish
Article number214115
JournalThe Journal of Chemical Physics
Volume152
Issue number21
Number of pages18
ISSN0021-9606
DOIs
Publication statusPublished - 2020

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