Published February 1, 2021
| Version v6.2.3
Software
Open
grimme-lab/xtb: xtb version 6.4.0
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
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)
Files
grimme-lab/xtb-v6.4.0.zip
Files
(1.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:0ec65290430be5a510d98a881cf2194e
|
1.7 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/grimme-lab/xtb/tree/v6.4.0 (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