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

Olsen, Jógvan Magnus Haugaard ; Reine, Simen ; Vahtras, Olav ; Kjellgren, Erik ; Reinholdt, Peter ; Hjorth Dundas, Karen Oda ; Li, Xin ; Cukras, Janusz ; Ringholm, Magnus and Hedegård, Erik D. LU , et al. (2020) In The Journal of chemical physics 152(21).
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... (More)

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.

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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of chemical physics
volume
152
issue
21
article number
214115
publisher
American Institute of Physics (AIP)
external identifiers
  • scopus:85086286606
  • pmid:32505165
ISSN
0021-9606
DOI
10.1063/1.5144298
language
English
LU publication?
yes
id
b210ed6e-d7ad-4119-a0f0-b263a961f0db
date added to LUP
2020-07-03 09:37:44
date last changed
2024-06-12 16:39:48
@article{b210ed6e-d7ad-4119-a0f0-b263a961f0db,
  abstract     = {{<p>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.</p>}},
  author       = {{Olsen, Jógvan Magnus Haugaard and Reine, Simen and Vahtras, Olav and Kjellgren, Erik and Reinholdt, Peter and Hjorth Dundas, Karen Oda and Li, Xin and Cukras, Janusz and Ringholm, Magnus and Hedegård, Erik D. and Di Remigio, Roberto and List, Nanna H. and Faber, Rasmus and Cabral Tenorio, Bruno Nunes and Bast, Radovan and Pedersen, Thomas Bondo and Rinkevicius, Zilvinas and Sauer, Stephan P.A. and Mikkelsen, Kurt V. and Kongsted, Jacob and Coriani, Sonia and Ruud, Kenneth and Helgaker, Trygve and Jensen, Hans Jørgen Aa and Norman, Patrick}},
  issn         = {{0021-9606}},
  language     = {{eng}},
  number       = {{21}},
  publisher    = {{American Institute of Physics (AIP)}},
  series       = {{The Journal of chemical physics}},
  title        = {{Dalton Project : A Python platform for molecular- and electronic-structure simulations of complex systems}},
  url          = {{http://dx.doi.org/10.1063/1.5144298}},
  doi          = {{10.1063/1.5144298}},
  volume       = {{152}},
  year         = {{2020}},
}