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

  title={Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems.},
  author={J. M. H. Olsen and Simen Reine and O. Vahtras and E. Kjellgren and Peter Reinholdt and Karen Oda Hjorth Dundas and Xin Li and J. Cukras and Magnus Ringholm and E. Hedeg{\aa}rd and Roberto Di Remigio and Nanna H List and R. Faber and Bruno Nunes Cabral Tenorio and R. Bast and T. B. Pedersen and Z. Rinkevicius and S. P. Sauer and K. Mikkelsen and J. Kongsted and S. Coriani and K. Ruud and T. Helgaker and Hans J{\o}rgen Aagaard Jensen and P. Norman},
  journal={The Journal of chemical physics},
  volume={152 21},
  • J. M. H. Olsen, Simen Reine, +22 authors P. Norman
  • Published 2020
  • Chemistry, Medicine
  • The Journal of chemical physics
  • 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… CONTINUE READING

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