Feature release with new GPU acceleration, improved ALPB parameters, better optimizer settings and options, and general performance improvements for GFN1-xTB and GFN2-xTB. Thanks to Sebastian Spicher (@sespic), Marcel Müller (@marcelmbn), Hagen Neugebauer (@haneug), Thomas Rose (@Thomas3R), Marcel Stahn (@MtoLStoN), Julius Stückrath (@jbstueckrath), Patrick Atkinson (@patrickatkinson), Cyrille Lavigne (@clavigne) and Igor Gerasimov (@FulgurIgor) for contributing to this version. Bugfix: Basename detection failed for paths with path delimiter (https://github.com/grimme-lab/xtb/pull/362) :beetle: Bugfix: FOD flag (--fod) did not set electronic temperature correctly (https://github.com/grimme-lab/xtb/pull/382) :beetle: Bugfix: Sign error in unbiased hessian calculation (https://github.com/grimme-lab/xtb/pull/388) :beetle: Bugfix: IR intensities were calculated incorrectly from dipole gradients (https://github.com/grimme-lab/xtb/pull/395) :beetle: Bugfix: Fix out-of-bounds access for basis set in IPEA-xTB calculations (https://github.com/grimme-lab/xtb/pull/399) :beetle: Bugfix: Commandline interface for sequential build was inconsistent with OpenMP build (https://github.com/grimme-lab/xtb/pull/421) :beetle: Bugfix: Point charge embedding was not initialized correctly and skipped embedding calculations (https://github.com/grimme-lab/xtb/pull/422) :beetle: Bugfix: Negative charges were detected as command line flags (https://github.com/grimme-lab/xtb/pull/423) :beetle: Improved 2D to 3D conversion with GFN-FF (https://github.com/grimme-lab/xtb/pull/351) GPU version of xtb is available with Nvidia HPC SDK (https://github.com/grimme-lab/xtb/pull/342, https://github.com/grimme-lab/xtb/pull/352, https://github.com/grimme-lab/xtb/pull/407, https://github.com/grimme-lab/xtb/pull/420) Backports of performance improvements from GPU routines to CPU implementations (https://github.com/grimme-lab/xtb/pull/425) Allow adjusting of spring exponents in distance constraints (https://github.com/grimme-lab/xtb/pull/357) Allow scaling of dispersion energies / gradients for the GFN-FF (https://github.com/grimme-lab/xtb/pull/359) Improved ALPB implicit solvation parameters (https://github.com/grimme-lab/xtb/pull/372, https://github.com/grimme-lab/xtb/pull/387) Turbomole driver now attempts to cache results via gradient file (https://github.com/grimme-lab/xtb/pull/377) Adjusted optimization threshold for level "lax" for Turbomole DCOSMO-RS driver (https://github.com/grimme-lab/xtb/pull/383) Allow reading static RMSD bias from file (https://github.com/grimme-lab/xtb/pull/390) Use averaged convergence scheme in L-ANCopt and RF-ANCopt to deal with noisy energy surfaces (https://github.com/grimme-lab/xtb/pull/394) Refactored hessian implementation to stabilize build and allow higher compiler optimization (https://github.com/grimme-lab/xtb/pull/417)

{"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"]}