grimme-lab/xtb: xtb version 6.5.0

• Main Authors: Stefan Grimme, Christoph Bannwarth, Sebastian Ehlert
• Format: Software
• Language: unknown
• Published: 2022
• Subjects: quantum-chemistry; tight-binding; computational-chemistry; atomistic-simulations; Hagen; Orca
• Online Access: https://zenodo.org/record/6551112; https://doi.org/10.5281/zenodo.6551112

Many thanks to Christian Hölzer (@hoelzerC), Albert Katbashev (@Albkat), Jeroen Koopman (@JayTheDog), Hagen Neugebauer (@haneug), Felix Pultar (@pultar), Thomas Rose (@Thomas3R), Jordy Schifferstein (@Jordy-prog), Marcel Stahn (@MtoLStoN) for their contributions to this project and making this release possible. New features Implemented ORCA Hessian for thermo submodule (https://github.com/grimme-lab/xtb/pull/504) Add Oniom calculator (https://github.com/grimme-lab/xtb/pull/573, https://github.com/grimme-lab/xtb/pull/574, https://github.com/grimme-lab/xtb/pull/577, https://github.com/grimme-lab/xtb/pull/581, https://github.com/grimme-lab/xtb/pull/578) Use mctc library for geometry input / output (https://github.com/grimme-lab/xtb/pull/591, https://github.com/grimme-lab/xtb/pull/594, https://github.com/grimme-lab/xtb/pull/592) Allow printing of GFN-FF topology lists (https://github.com/grimme-lab/xtb/pull/545, https://github.com/grimme-lab/xtb/pull/570) Add parameters for GFN1(Si)-xTB (https://github.com/grimme-lab/xtb/pull/550) Added C API option to call gradient calculations on point charges (https://github.com/grimme-lab/xtb/pull/584) Writing GFN-FF adjacency to output (https://github.com/grimme-lab/xtb/pull/497) Implement script driver (https://github.com/grimme-lab/xtb/pull/579) Reparametrization of Pt in Toluene for ALPB. (https://github.com/grimme-lab/xtb/pull/524) Bug fixes Fix issues with structure converter (https://github.com/grimme-lab/xtb/pull/604) Catch out-of-bounds indexing for constraints (https://github.com/grimme-lab/xtb/pull/602) Don't check for existence of gfnff_topo (https://github.com/grimme-lab/xtb/pull/595) Fix hessian calculations for single atoms (https://github.com/grimme-lab/xtb/pull/587) Make sure to not allow filling more electrons than orbitals available (https://github.com/grimme-lab/xtb/pull/526) Fix overflow of array for long dynamics (https://github.com/grimme-lab/xtb/pull/554) Fix formatting in bond order printout (https://github.com/grimme-lab/xtb/pull/544) Fix duplicated key ...