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

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.5144298· OSTI ID:1637901
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [4]; ORCiD logo [1]; ORCiD logo [3]; ORCiD logo [5];  [6]; ORCiD logo [7]; ORCiD logo [1]; ORCiD logo [8]; ORCiD logo [9]; ORCiD logo [9];  [1]; ORCiD logo [2]; ORCiD logo [10]; ORCiD logo [11]; ORCiD logo [11]; ORCiD logo [4] more »; ORCiD logo [9]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [4]; ORCiD logo [3] « less
  1. UiT The Arctic University of Norway, Tromsø, (Norway)
  2. Univ. of Oslo (Norway)
  3. KTH Royal Inst. of Technology, Stockholm (Sweden)
  4. Univ. of Southern Denmark, Odense (Denmark)
  5. Univ. of Warsaw (Poland)
  6. UiT The Arctic University of Norway, Tromsø, (Norway); KTH Royal Inst. of Technology, Stockholm (Sweden)
  7. Lund Univ. (Sweden)
  8. SLAC National Accelerator Lab., Menlo Park, CA (United States)
  9. Technical Univ. of Denmark, Lyngby (Denmark)
  10. KTH Royal Inst. of Technology, Stockholm (Sweden); Kaunas Univ. of Technology (Lithuania)
  11. Univ. of Copenhagen (Denmark)
+ Show Author Affiliations

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.

Research Organization:
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC02-76SF00515; 2018-4343; 7014-00050B; 7014-00258B; 250743; 261873; 274918; 262695; 231571; 745967; 765739; 279619
OSTI ID:
1637901
Journal Information:
Journal of Chemical Physics, Vol. 152, Issue 21
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 34 works
Citation information provided by
Web of Science

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Figures / Tables (9)

FIG. 1(p. 2)figure FIG. 1
FIG. 2(p. 10)figure FIG. 2
FIG. 3(p. 10)figure FIG. 3
TABLE I(p. 11)table TABLE I
FIG. 4(p. 12)figure FIG. 4
FIG. 5(p. 13)figure FIG. 5
FIG. 6(p. 14)figure FIG. 6
FIG. 7(p. 14)figure FIG. 7
FIG. 8(p. 15)figure FIG. 8

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY