Published May 15, 2022
| Version v6.2.3
Software
Open
grimme-lab/xtb: xtb version 6.5.0
Authors/Creators
- 1. Mulliken Center for Theoretical Chemistry, Universität Bonn, Beringstr. 4, 53115 Bonn, Germany
- 2. Department of Chemistry, Stanford University, Stanford, California 94305, United States
Description
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)
- 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 entry in JSON dump (https://github.com/grimme-lab/xtb/pull/537)
- Wrong cube sizing (https://github.com/grimme-lab/xtb/pull/527)
- Initialize number of electrons in SP calculation (https://github.com/grimme-lab/xtb/pull/525)
- Revert calculation of GFN-FF topological charges (https://github.com/grimme-lab/xtb/pull/520)
- Bump C standard to C11 for using _Generic (https://github.com/grimme-lab/xtb/pull/623)
- Add reference for ALPB and GBSA model (https://github.com/grimme-lab/xtb/pull/502)
- Use unit testing framework (https://github.com/grimme-lab/xtb/pull/517)
- Refactor CMake build files (https://github.com/grimme-lab/xtb/pull/518)
- Remove dead-code (symparam, symtrans) (https://github.com/grimme-lab/xtb/pull/522)
- Update meson build options (https://github.com/grimme-lab/xtb/pull/533)
- Update handling of charges in GFN-FF (https://github.com/grimme-lab/xtb/pull/558, https://github.com/grimme-lab/xtb/pull/609)
- Refactoring of external drivers (https://github.com/grimme-lab/xtb/pull/568, https://github.com/grimme-lab/xtb/pull/582)
- Add hessian calculation to calculator type (https://github.com/grimme-lab/xtb/pull/569)
- Cleanup printout of spin (https://github.com/grimme-lab/xtb/pull/576)
- Use iso_c_binding for building signal handlers (https://github.com/grimme-lab/xtb/pull/622)
- Christian Hölzer (@hoelzerC) made their first contribution in https://github.com/grimme-lab/xtb/pull/497
- Jordy Schifferstein (@Jordy-prog) made their first contribution in https://github.com/grimme-lab/xtb/pull/527
- Albert Katbashev (@Albkat) made their first contribution in https://github.com/grimme-lab/xtb/pull/574
- Felix Pultar (@pultar) made their first contribution in https://github.com/grimme-lab/xtb/pull/584
Full Changelog: https://github.com/grimme-lab/xtb/compare/v6.4.1...v6.5.0
Files
grimme-lab/xtb-v6.5.0.zip
Files
(1.7 MB)
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md5:a09f760ea389e8f01e0078635809d58b
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Additional details
Related works
- Is supplement to
- https://github.com/grimme-lab/xtb/tree/v6.5.0 (URL)
References
- S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
- C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
- P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1
- E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215
- E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222
- S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605
- V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b
- S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862. DOI: 10.1021/acs.jctc.9b00143