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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 -
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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 -
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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/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 -
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