Posts by Albert Katbashev
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.