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*

*Kontaktforfatter for dette arbejde

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Abstrakt

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.

OriginalsprogEngelsk
Artikelnummer214115
TidsskriftThe Journal of Chemical Physics
Vol/bind152
Udgave nummer21
Antal sider18
ISSN0021-9606
DOI
StatusUdgivet - 2020

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