Release of the Dalton2018 suite

Announcements from the Dalton developers
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magnus
Posts: 438
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
Middle name(s): Haugaard
Last name(s): Olsen
Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

Release of the Dalton2018 suite

Post by magnus » 19 Nov 2018, 23:55

Dear Dalton and LSDalton users,

The Dalton author group is happy to announce the release of the Dalton2018 suite.

This is the first release since Dalton and LSDalton went open source which means that it is easier to obtain a copy. See https://bit.ly/Dalton2018-readme and https://bit.ly/LSDalton2018-readme for up-to-date information about how to download and build the new release. We refer to https://bit.ly/Dalton2018-changelog and https://bit.ly/LSDalton2018-changelog for a list of additions, changes, and fixes that are part of this release. For a full list of features and information on how to cite use in publications, we refer to http://daltonprogram.org.

New features in Dalton:
  • New parallel 2-electron integral transformation .FCKTRA
  • Triplet excitation energies and polarizabilities with the AO-SOPPA code
  • Analytical PE-HF/DFT molecular gradients
  • Freezing atoms in geometry optimization
  • Effective external field (EEF) for one- and two-photon absorption in PE-HF/DFT calculations
  • Remove the most diffuse virtual orbitals after SCF or MCSCF (new .VIRTRUNC option)
  • Add basic frozen density embedding (FDE) functionality
  • Dipole velocity complex linear polarizability
  • Resonant-convergent (damped) cubic response at HF/DFT levels
New features in LSDalton:
  • General-order electric and geometrical derivatives through a combination of the OpenRSP library and HODI integral routines (alpha version, HF only)
  • PCM static and dynamic first hyperpolarizability
  • PCM two photon absorption
  • PCM static and dynamic second hyperpolarizability (only HF)
  • SVD solver option for df-J
  • ADMM basis sets and electrical response properties
  • Multilayer DEC (ML-DEC) scheme for combinations of HF, RI-MP2, CCSD, and CCSD(T)
We have enjoyed working out the theory for all the new features and implementing them. We hope that you will also find them useful.

The Dalton authors

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