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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 -
Supporting Information for the Journal Article "Ultra-fast spectroscopy for high-throughput and interactive quantum chemistry"
(2022)This document contains the supporting information published together with the article "Ultra-fast spectroscopy for high-throughput and interactive quantum chemistry" (Int. J. Quantum Chem., 2022, 122, e26966).Other Research Data -
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qcscine/readuct: Release 4.0.0
(2022)Changes: Add 2nd Newton trajectory scan algorithm (NT2) Update automatic TS mode picking to respect frequencies to some degree Deprecate BondOrderTask and allow bond order calculation in SinglePointTask Add option for spin propensity check Add option to optimize periodic boundaries in geometry optimizationSoftware -
qcscine/utilities: Release 5.0.0
(2022)Changes: Add second version of Newton Trajectory algorithm (NT2) for elementary step induction Add Gaussian process regression Improve BFGS: guarantees positive-definite approximate Hessian B-Splines: interpolation and compression of trajectories including energy Enable optimization of a geometry together with its unit cell - CP2K: Add xTB support Add stress tensor Enable point charge embedding for Turbomole Add linear sum assignment ...Software -
qcscine/puffin: Release 1.0.0
(2022)Initial Features: Runs as a daemon With possible graceful timeout/shutdown after a user-defined time With automatic cleaning of failed jobs With a tolerance for database disconnects at the end of jobs Provides a containerized version Usable with Docker, Podman, and Singularity Includes/installs all open source programs Initial Jobs: Open source (SCINE-based) jobs Conformer generation Artificial force induced reactions (AFIR) optimization ...Software -
qcscine/heron: Release 1.0.0
(2022)Initial Features: Main Molecular Viewer Real-time calculations of energies and forces (using SCINE Sparrow) Haptic device support Real-time energy plot Basic molecular building/editing Isosurface plots of orbitals and densities Reaction Network Viewer Excerpt view of Aggregates and Reactions Basic filtering options based on reaction energies Navigation around a single centered Aggregate (Shortest) path searches based on Aggregate IDs ...Software -
qcscine/chemoton: Release 2.2.0
(2022)Changes: Introduce Pathfinder, a graph-based approach to analyze how compounds are connected via reactions while considering kinetic and stoichiometric constraintsSoftware -
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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