Posts tagged xtb
xtb version 6.5.0 released
- 15 May 2022
- Category: release
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
- Category: release
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.