TY - JOUR
T1 - Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
AU - Olsen, Jógvan Magnus Haugaard
AU - Reine, Simen
AU - Vahtras, Olav
AU - Kjellgren, Erik
AU - Reinholdt, Peter
AU - Dundas, Karen Oda Hjorth
AU - Li, Xin
AU - Cukras, Janusz
AU - Ringholm, Magnus
AU - Hedegård, Erik D.
AU - Di Remigio, Roberto
AU - List, Nanna H.
AU - Faber, Rasmus
AU - Tenorio, Bruno Nunes Cabral
AU - Bast, Radovan
AU - Pedersen, Thomas Bondo
AU - Rinkevicius, Zilvinas
AU - Sauer, Stephan P. A.
AU - Mikkelsen, Kurt Valentin
AU - Kongsted, Jacob
AU - Coriani, Sonia
AU - Ruud, Kenneth
AU - Helgaker, Trygve
AU - Jensen, Hans Jørgen Aa.
AU - Norman, Patrick
PY - 2020/6/5
Y1 - 2020/6/5
N2 - 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.
AB - 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.
KW - Faculty of Science
KW - Quantum Chemistry
KW - Molecular properties
KW - Molecular Structure
KW - density functional theory
KW - spectroscopy
KW - Molecular spectroscopy
KW - software engineering
KW - electronic structure
KW - polarizable intermolecular potential
U2 - 10.1063/1.5144298
DO - 10.1063/1.5144298
M3 - Journal article
C2 - 32505165
VL - 152
JO - The Journal of Chemical Physics
JF - The Journal of Chemical Physics
SN - 0021-9606
M1 - 214115
ER -