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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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qcscine/integralevaluator: Release 1.0.0
(2023)Following features are contained in the initial release of the IntegralEvaluator: Born--Oppenheimer (BO) and pre-BO one- and two-body integrals. Storing of one-body integrals in memory. Storing of two-body integrals in memory. Direct Fock matrix evaluation routines for BO and pre-BO. Cauchy--Schwartz screening for the BO contribution to the Fock matrix. First derivatives of one- and two-body integrals.Software -
qcscine/kiwi: Release 1.0.0
(2023)Following features are contained in the initial release of Kiwi: Hartree--Fock optimization with the following algorithms: Alternating SCF Serial SCF BFGS Trust region optimization: Newton ARH Printing of FCIDUMP files for electronic and nuclear-electronic systems. Writing of orbital and particle densities on disk.Software -
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/molassembler: Release 2.0.0
(2023)Changes: Cleaving graphs always returns Cleave object including ComponentMap Changed C++ standard from C++14 to C++17 BondStereopermutator update on atom deletion Dependency handling for Boost versions >1.70 BondStereoPermutator determination on eta bonds Nitrogen thermalization in cyclic systems Feasible stereopermutations consistency between serialization and deserialization The gradient target for the conformer optimization is now ...Software -
qcscine/readuct: Release 5.0.0
(2023)Changes: Avoid spin propensity calculations for calculators without spin multiplicity setting Write the trajectory with the trajectory with the structures and energies optimized during the B-spline optimization to file (BSpline Task)Software