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qcscine/development-utils: Release 5.1.0
(2023)Changes: Add CMake import for Spglib Add CMake import for JSON by nlohmann Add some download helper functions Update LBFGS++ to version 0.2 Various bugfixes and improvementsSoftware -
qcscine/autocas: Release 2.1.0
(2023)Changes: Added an interface to Serenity that provides a map, mapping orbitals between multiple structures. This map can be used to ensure a consistent CAS along reaction coordinates.Software -
qcscine/utilities: Release 7.0.0
(2023)Changes: A custom implicit solvent may be defined for the Turbomole input creator through its dielectric constant and probe radius. Turbomole calculator can now carry out Hartree-Fock calculations. Orca calculator can now carry out broken-symmetry DFT calculations. Improve comparisons of periodic data structures. Ease communication between forked processes for monitoring calculations. Various bugfixes and improvements Added data structures ...Software -
qcscine/core: Release 4.1.0
(2023)Changes: Add new interface <code>EmbeddingCalculator</code>. This class is derived from the calculator class and allows for embedding calculations with different underlying calculators.Software -
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Supporting Information for the Journal Article "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference treatment"
(2023)This dataset contains the supporting information for the journal article "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference treatment". It consists of two files: "structures.json", containing 3335 unique structures found in the exploration, and "energies.json", containing 2227 elementary steps and its energies found in the exploration In the file "structures.json", the following keys are ...Other Research Data -
qcscine/autocas: Release 2.0.0
(2022)Initial Features of the Python Version: The standard AutoCAS algorithm to select active spaces. Selection of a general active space for excited states. The large active space protocol for ground and excited states.Software -
qcscine/chemoton: Release 2.1.0
(2022)Changes: Introduce Flasks to the reaction networks (aggregates of stable non-bonded complexes) Elementary-step gear that uses the current minimum-energy conformer for reaction trial generation. Added a gear that sets up kinetic modeling jobs. Allow the refinement of a subset of elementary steps per reaction. The subset is given through an energy cut-off above the lowest lying transition state. Introduce possibility to efficiently explore ...Software -
qcscine/readuct: Release 4.1.0
(2022)Changes: Allow for custom observers in optimization tasks Various improvementsSoftware -
qcscine/sparrow: Release 3.1.0
(2022)Changes: Added parameter sets trans3d-0-1 (Sc, Ti, Fe, Co, Ni) and borg-0-1 (B) Enforce "C" locale for Molden files Various bugfixes and improvementsSoftware