Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems.
Jógvan Magnus Haugaard OlsenSimen ReineOlav VahtrasErik Rosendahl KjellgrenPeter ReinholdtKaren Oda Hjorth DundasXin LiJanusz CukrasMagnus RingholmErik Donovan HedegårdRoberto Di RemigioNanna Holmgaard ListRasmus FaberBruno Nunes Cabral TenorioRadovan BastThomas Bondo PedersenZilvinas RinkeviciusStephan P A SauerKurt V MikkelsenJacob KongstedSonia CorianiKenneth RuudTrygve HelgakerHans Jørgen Aagaard JensenPatrick NormanPublished in: The Journal of chemical physics (2020)
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.