qcscine/utilities: Release 10.0.0 ...

• Main Authors: Baiardi, Alberto, Bensberg, Moritz, Bosia, Francesco, Brunken, Christoph, Csizi, Katja-Sophia, Feldmann, Robin, Glaser, Nina, Grimmel, Stephanie, Gugler, Stefan, Haag, Moritz, Heuer, Michael Andree, Landis, Joel, Müller, Charlotte, Polonius, Severin, Simm, Gregor, Sobez, Jan-Grimo, Steiner, Miguel, Türtscher, Paul L., Unsleber, Jan Patrick, Vaucher, Alain, Weymuth, Thomas, Reiher, Markus
• Format: Article in Journal/Newspaper
• Language: unknown
• Published: Zenodo 2024
• Subjects: Orca
• Online Access: https://dx.doi.org/10.5281/zenodo.3828691; https://zenodo.org/doi/10.5281/zenodo.3828691

Changes: Tests for the QM/MM transition state optimizer In case the atom coordinates given to a GeometryOptimizer are identical to the coordinates of the underlying calculator and a Hessian is requested, it is checked if this result is already present in the calculator to avoid an unnecessary calculation. The Thermochemical Calculator can now be constructed with a PartialHessian. The property PartialGradients is now available. It is intended to signal different contributions to the total gradients, e.g., the QM gradient contribution and the MM gradient contribution in QM/MM. Added a class to store derivatives in a more flexible manner. The Harmonic oscillator, particle-in-a-box, static-rotor free energy for zero Kelvin is now set to the sum of the electronic energy and zero point vibrational energy. Fixed a bug which lead to a crash when extracting thermochemical information from the Orca output for a temperature of zero Kelvin. Relative paths for the point charge file in electrostatic embedding calculations ...