Release of the Dalton2020 suite

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magnus
Posts: 524
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
Middle name(s): Haugaard
Last name(s): Olsen
Affiliation: Aarhus University
Country: Denmark

Release of the Dalton2020 suite

Post by magnus » 20 Oct 2020, 22:03

Dear Dalton and LSDalton users,

The Dalton author group is happy to announce the release of the Dalton2020 suite.

New highlighted features in Dalton:
  • MC-srDFT, the first public release of a new hybrid model for combining long-range MCSCF with short-range DFT functionals
  • Core-valence separation (CVS) approximation for CC calculations of core-excited states
  • New features available through the Polarizable Embedding library (PElib)
    • Polarizable density embedding (PDE) for HF, DFT, and CC methods
    • Cubic response properties using PE-DFT and PDE-DFT
    • Effective external field (EEF) for all dipole properties
New highlighted features in LSDalton:
  • Derivatives with the OpenRSP library v1.0.0
    • open-ended electric dipole and geometrical derivatives at the Hartree-Fock level
    • selected derivatives also at the DFT level with the XCFun/XCint libraries
    • some functionality for single residues of electric dipole properties at the Hartree-Fock level
    • mediation of matrix operations with the QcMatrix library
  • Python bindings generated using CFFI in API-mode
  • Derivative integrals/integral components for general-order electrostatic potentials
We refer to the (Dalton and LSDalton) changelogs for a full list of additions, changes, and fixes that are part of this release. See the Dalton and LSDalton README files for information about how to download and build the programs.

The Dalton authors

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