Posts tagged dftbplus xtb
DFTB+ version 21.2 released
- 13 December 2021
- Category: release
A new version of DFTB+ is now available with support for the xTB methods. Due to the integration in DFTB+ most of the features available for the DFTB Hamiltonian can be readily used with the xTB Hamiltonians as well, including periodic calculations with k-point sampling, geometry optimizations, molecular dynamics and frequency calculations. Both GFN1-xTB and GFN2-xTB are available for the DFTB+ version 21.2 at the moment.
Furthermore, we integrated parts the battle-proven rational function optimizer from
xtb --opt into DFTB+ to allow fast and robust geometry optimizations both for molecular and periodic systems.
Preliminary tests show an order of magnitude improvements in the convergence compared with the previous default (c.f. dftbplus#862).