qcscine/utilities: Release 4.0.0

• Main Authors: Bosia, Francesco, Brunken, Christoph, Csizi, Katja-Sophia, Grimmel, Stephanie A., Gugler, Stefan, Haag, Moritz P., Heuer, Michael A., Müller, Charlotte H., Polonius, Severin, Simm, Gregor N., Sobez, Jan-Grimo, Steiner, Miguel, Türtscher, Paul, Unsleber, Jan Patrick, Vaucher, Alain C., Weymuth, Thomas, Reiher, Markus
• Format: Article in Journal/Newspaper
• Language: English
• Published: ETH Zurich 2021
• Subjects: Davidson; Bofill; Orca
• Online Access: https://dx.doi.org/10.3929/ethz-b-000520729; http://hdl.handle.net/20.500.11850/520729

Changes: Improve GDIIS: numerical stability Improve BFGS: add automatic damping Improve EVF and Bofill: allows to select mode and follows mode independent of order Add periodic boundary conditions Add support for CP2K Improve Gaussian interface: allows to reuse SCF results as guesses in subsequent c...