xtb version 6.7.0 released
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.
Find the complete release notes here.