Posts tagged xtb
xtb version 6.7.1 released
- 23 July 2024
We are happy to release a bugfix version of xtb.
Please note that due to the deprecation of the currently used MSVC C++ compiler, the Windows version is 6.7.1pre. The compilation excluded C-API tests for xtb and CPCM-X and used the previous version of dftd4 (v3.4.0).
In the next release, we will likely fully switch to the icx-cl compiler.
Many thanks to Sebastian Ehlert (@awvwgk), Igor S. Gerasimov (@foxtran), and Thomas Rose (@Thomas3R) for contributing to this release. Special thanks to Marcel Stahn (@MtoLStoN), who made the compilation of the Windows version possible.
xtb version 6.7.0 released
- 04 March 2024
We are happy to release a new version of xtb.
This version introduced several powerful features and enhancements, including the new CPCM-X solvation model, support for periodic boundary conditions in GFN-FF, and an implementation of dipole moments within the GFN-FF framework.
A range of computational methods was added or refined, such as the Dimer Projection (DIPRO) method, PTB (Density Tight-Binding) potential, and support for Raman activity calculations with user-defined wavelength and temperature.
External-driver optimization was improved through automatic writing of updated coordinate files and better output formatting.
Users also gained access to new features like the sandwich potential model, total-atom constraints, and COSMO file output in TM convention.
Many thanks to Benedict Bädorf (@benbaed), Sebastian Ehlert (@awvwgk), Joel Einbinder (@JoelEinbinder), Julia Kohn (@demonic-daisy), Marcel Müller (@marcelmbn), Christoph Plett (@cplett), Thomas Rose (@Thomas3R), Marcel Stahn (@MtoLStoN), and Jinzha Zeng (@njzjz) for contributing to this release.
xtb version 6.5.0 released
- 15 May 2022
We are happy to release a new version of xtb with exciting new features.
First of all, we improved the user-friendliness of the error messages in the geometry reader by adopting our IO-library, which is already in wide use in dftd4, gcp and other projects.
No more invalid input provided obscure error messages, but actual pointers on what went wrong with the input.
We also improved the capability of existing geometry readers to keep up to date with the parent programs, for example we now support the $eht charge=0 unpaired=0 line to set the system charge and number of unpaired electrons, which was added in a Turbomole 7.5.
Furthermore, we are happy to have now support for QChem molecule files (.qchem), FHI-aims geometry inputs (geometry.in) and QCSchema formatted JSON (.json).
xtb version 6.4.1 released
- 10 June 2021
We released a new version of xtb with a significantly improved memory footprint for large scale calculations and improved parallelisation for frequency calculations.
The parallel evaluation of hessians with GFN-FF is now possible, overall we improved the stablility of the parallelisation which was slightly degraded in version 6.4.0.
For xTB calculations the required OMP_STACKSIZE has been significantly reduced by restructuring the integral evaluation slightly.
Also, this version of xtb now supports the COSMO/CPCM solvation model using the ddPCM library.