Published October 25, 2023
| Version 1.5.3
Software
Open
qcserenity/serenity: Release 1.5.3
Authors/Creators
- 1. Eidgenössische Technische Hochschule Zürich Laboratorium für Physikalische Chemie
- 2. Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, 48149 Münster, Germany
- 3. Covestro Deutschland AG
Description
Release 1.5.3 (25.10.2023)
Functionalities
- Added two flavors of restricted open-shell HF and KS for the ground-state (Niklas Niemeyer)
- Fermi-shifted Huzinaga EO Kernel for subsystem TDDFT (Niklas Niemeyer)
- Laplace-Transform GW (Johannes Tölle, Niklas Niemeyer)
- Renamed ReadOrbitalsTask to OrbitalsIOTask (Niklas Göllmann)
- Added the functionality to write Turbomole files (Niklas Göllmann)
- Added the functionality to write Molden files for both spherical and cartesian harmonics (Niklas Göllmann)
- Added three schemes to generate complete basis function products for the Cholesky decomposition framework: Simple, First, Complete (Lars Hellmann)
- Added the functionality to control density fitting for individual contributions (Coulomb, exchange, long-range exchange, correlation)
Files
qcserenity/serenity-1.5.3.zip
Files
(29.5 MB)
| Name | Size | Download all |
|---|---|---|
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md5:e54f926d6ee1ea1c1cf3ef6781a30970
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29.5 MB | Preview Download |
Additional details
Related works
- Is supplement to
- Software: https://github.com/qcserenity/serenity/tree/1.5.3 (URL)