QcSerenity-Devs

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Published July 13, 2019 | Version 1.2.0
Software Open

qcserenity/serenity: Release 1.2.0

Authors/Creators

  • 1. Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, 48149 Münster, Germany
  • 2. University of Bristol, School of Chemistry
  • 3. Laboratory for Physical Chemistry, ETH Zurich, 8093 Zurich, Switzerland

Description

Release 1.2.0 (13.07.2019)

  • Various small improvements and unit tests
  • TDDFT rework (Michael Boeckers, Johannes Toelle, Niklas Niemeyer)
    • Rework of the eigenvalue solver (Niklas Niemeyer)
    • Rework numerical integration (Johannes Toelle)
    • Sigma Vector rework and RI implementation (Johannes Toelle)
    • Coupled TDDFT calculation with root-following (Michael Boeckers)
    • Exact subsystem TDDFT with root-following (Johannes Toelle, Michael Boeckers)
    • Various orbital space selection tools (Johannes Toelle, Niklas Niemeyer)
    • LMO - TDDFT (Johannes Toelle)
    • Rotatory strengths, analytical electric (velocity-gauge) and magnetic dipole integrals, manually settable gauge-origin (Niklas Niemeyer)
    • Added unit tests and stability improvements (Johannes Toelle, Niklas Niemeyer)
  • Huzinaga/Hoffmann projection operator rework, Fermi-shifted Huzinaga operator (Moritz Bensberg)
  • Rework of task input structure (Moritz Bensberg)
  • Speed up basis function in real space evaluation using sparse matrices (Moritz Bensberg)
  • Added superposition of atomic potentials as initial guess option (Jan Unsleber)

Files

serenity-1.2.0.zip

Files (18.4 MB)

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md5:73b01463b8e5270e17d2be8e3b7eb02d
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Additional details

Related works

Is supplement to
https://github.com/qcserenity/serenity/tree/1.1.0 (URL)

References