Search
Results
-
qcscine/utilities: Release 9.0.0
(2023)Changes: Enable calculation of 57-Fe Mössbauer parameters with Orca. Enable DLPNO-CCSD(T)-F12 calculations with Orca. Added a MRCC calculator (requires MRCC executables at the MRCC_BINARY_PATH path environment variable). Supported methods: DFT, HF, MP2 [LNO-MP2], CC [LNO-CCSD, LNO-CCSD(T)] Added transition state optimizer for QM/MM Molecular trajectories in the PDB file format can now be read. Improve support for compilation on ...Software -
qcscine/core: Release 6.0.0
(2024)Changes: Improve support for compilation on Windows (MSVC) Update address in licenseSoftware -
qcscine/puffin: Release 1.3.0
(2024)Changes: Store found elementary step even if none of the endpoints corresponds to the initial starting structures Add restart information with valid TS for jobs trying to find new elementary steps, where the IRC failed to produce different endpoints Consider potential surface structures for label determination of new structures Logic to transfer indices information and other complex properties from reactants to products Save close ...Software -
qcscine/readuct: Release 5.1.0
(2024)Changes: Enable QM/MM methods for all tasks Improve support for compilation on Windows (MSVC) Add Python binding for reading YAML input files Update address in licenseSoftware