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qcscine/sparrow: Release 3.0.0
(2021)Changes: Excited-state calculations with NDDO-CIS and TD-DFTB Added a binary for the calculation of IR and UV/Vis spectra of trajectories Orbital steering calculations possible with binary (using a single system, single point) and Python bindings (can handle an individual system and systems along a trajectory) Can now set symmetry number for thermodynamics calculation Added density matrix RMSD SCF convergence check Calculate atomic second ...Software -
qcscine/sparrow: Release 3.1.0
(2022)Changes: Added parameter sets trans3d-0-1 (Sc, Ti, Fe, Co, Ni) and borg-0-1 (B) Enforce "C" locale for Molden files Various bugfixes and improvementsSoftware