Skip to content

Revised xTB/Libra workflow

Compare
Choose a tag to compare
@alexvakimov alexvakimov released this 05 Jun 16:53
· 531 commits to master since this release

Major Changes

  • Revised the installation instructions and CMakeLists to work with the newer version of Libint2. Added links to the installation videotutorials.
  • Added the option to conduct the NBRA calculations without explicitly running many trajectories. In this case, one Hamiltonian is computed for each nuclear trajectory and re-used by many stochastic trajectories.
  • Fixed the bug in the step2 of the NBRA methodology with xTB/Libra, where S AO matrices were used instead of St AO matrices.
  • Fixed model Hamiltonians of Zhu in the models collection to correctly work in multi-trajectory settings
  • in the QTAG: added new LHAe and BATe routines.

What's Changed

Full Changelog: v5.2.0...v5.2.1