grimme-lab/xtb: xtb version 6.5.0

• Main Authors: Stefan Grimme, Christoph Bannwarth, Sebastian Ehlert
• Format: Other/Unknown Material
• Language: unknown
• Published: Zenodo 2022
• Subjects: quantum-chemistry; tight-binding; computational-chemistry; atomistic-simulations; Orca
• Online Access: 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 ( ...