qcscine/sparrow: Release 3.0.0
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2021
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Software
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Abstract
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 derivatives Removed Sparrow-specific Python bindings in favour of the more general Core::Calculator Python bindings Added Python bindings for excited-state calculators; see Utilities for more infos on them Added patching functionality in DFTB embedded parameters, i.e. if the znorg-0-1 parameter set is chosen, then parameters are automatically sorted out between znorg-0-1 and mio-0-1 (patch parameters available: znorg-0-1, hyb-0-2) Fixed bug causing an instability in the calculation of the gradients (and Hessian matrix) in DFTBx Added conanfile.py for easier compilation and dependency-handling by Conan Made Sparrow relocatable by embedding the parameters in the compiled program; it is still possible to give parameter files externally Multiple bug fixes and stability fixes Improved testing
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Contact person: Reiher, Markus
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ETH Zurich, Laboratory of Physical Chemistry
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03736 - Reiher, Markus / Reiher, Markus
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Is part of: 10.5281/ZENODO.5782828