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qcscine/core: Release 6.0.0
(2024)Changes: Improve support for compilation on Windows (MSVC) Update address in licenseSoftware -
qcscine/sparrow: Release 5.0.0
(2024)Changes: Improve support for compilation on Windows (MSVC) Update address in licenseSoftware -
qcscine/utilities: Release 10.0.0
(2024)Changes: Tests for the QM/MM transition state optimizer In case the atom coordinates given to a GeometryOptimizer are identical to the coordinates of the underlying calculator and a Hessian is requested, it is checked if this result is already present in the calculator to avoid an unnecessary calculation. The Thermochemical Calculator can now be constructed with a PartialHessian. The property PartialGradients is now available. It ...Software -
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qcscine/utilities: Release 8.0.0
(2023)Changes: Turbomole calculator can now calculate Hessians numerically. The DFT grid for the Turbomole calculator can now be varied. The cavity construction for implicit solvation with the Turbomole calculator can now be modified by setting the points and segments per atom. Update Calculator interface helpers to accommodate pure Python3 Calculators. Added distortion of structure along a set of vibrational mode(s) and harmonic inversion point ...Software -
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/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