qcscine/utilities: Release 7.0.0

• Main Authors: Baiardi, Alberto, id_orcid:0 000-0001-9112-8664, Bensberg, Moritz, id_orcid:0 000-0002-3479-4772, Bosia, Francesco, Brunken, Christoph, Csizi, Katja-Sophia, Feldmann, Robin, Grimmel, Stephanie A., Gugler, Stefan, id_orcid:0 000-0001-6257-1923, Haag, Moritz P., Heuer, Michael A., Müller, Charlotte H., id_orcid:0 000-0002-6640-5065, Polonius, Severin, Simm, Gregor N., Sobez, Jan-Grimo, id_orcid:0 000-0002-3264-0622, Steiner, Miguel, id_orcid:0 000-0002-7634-7268, Türtscher, Paul, id_orcid:0 000-0002-7021-5643, Unsleber, Jan Patrick, id_orcid:0 000-0003-3465-5788, Vaucher, Alain C., Weymuth, Thomas, id_orcid:0 000-0001-7102-7022, Reiher, Markus, id_orcid:0 000-0002-9508-1565
• Format: Software
• Language: English
• Published: CERN 2023
• Subjects: Hartree; Orca
• Online Access: https://hdl.handle.net/20.500.11850/597557; https://doi.org/10.3929/ethz-b-000597557

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 for interfacing with integral libraries. The BondDetectors can alternatively rely on Van der Waals (VdW) radii instead of covalent radii. The PeriodicSystem generates its bond orders now per default based on VdW radii between solid state atoms. Turbomole calculator can now calculate excited states. The PdbStreamHandler can read multiple models in a pdb file (encoded by the MODEL tag in the file). Add Python bindings for D3/D3BJ dispersion corrections. Add additional setting to external QC calculators that allows to enforce the set SCF convergence criterion. The pressure for free energy calculations may now be changed. Current default 1 atm. Add Spglib dependency. Increase pickle support of Python bindings. Optimization related setting names are gathered in a separate namespace and removed from the optimizers