Release 24.1

Added

• CI optimizer to locate conical intersections

Fixed

• Memory leak for MPI enabled code with many geometric steps.

• API call to setExternalCharges was not marking calculation to be re-evaluated.

• Calls to setExternalCharges were failing if number of external charges changes.

Release 23.1

Added

• Non-adiabatic coupling vectors for linear response calculations

• Hellmann-Feynman testing for the xTB hamiltonian dipoles

• Born charges and derivatives can now be calculated for a subset of the desired atoms (similar to the Hessian).

Changed

• Binary output is done using stream I/O to enable processing of those files in Python or C. The BinaryAccessTypes option can be used to restore the old (compiler dependent) sequential I/O.

Fixed

• Tool dp_dos produced obviously incorrect results for Pauli-Hamiltonians (e.g. when using spin-orbit coupling). Other Hamiltonians were not affected.

Release 22.2

Added

• Born charges and polarizability derivatives from finite difference derivatives.

• Infrared and Raman intensities from the modes code.

• Spin-orbit coupling for xTB

• Dual American and British English spelling for various input keywords

Fixed

• Onsite and +U potentials in real time-propagation, which was broken in October 2019 by commit 11abba3

• Corrected units for electrostatic gate potentials in transport

• Stratmann solver available without ARPACK

Release 22.1

Added

• Real time electronic dynamics for xTB Hamiltonian

• Real time electronic dynamics for range separated DFTB

• Support for MPI-parallel GPU accelerated calculations via ELPA/ELSI library

• (Optionally) rescale externally applied fields and dipole moments
  when implicit solvents are used

• Enable lattice constraints in new geometry optimization driver

• Dynamic polarizability and response kernel at finite frequencies

• API call for CM5 charges

• Numerical Hessian calculation can be split over multiple runs

Changed

• PLUMED simulations may deliver due to an incompatible change in version 2.8.0
  of the external PLUMED library slightly different results as before. See also
  the change log of PLUMED 2.8.

• Allow electric fields in periodic systems even when interactions
  cross the sawtooth in the field

• Allow printing of dipole moments, even in cases where the absolute
  value is ill-defined (charged systems or periodic cases), but its
  derivative may be meaningful.

• Use the DFTB+ xyz writer for the modes program, removing the
  XMakemol output option.

• Re-enable q=0 (sawtooth) electric fields for periodic/helical structures

Fixed

• incorrect atomic mass unit for xTB calculations

• electronic temperature read for Green's function solver

• MPI code for spin polarised metallic perturbation at q=0 for spin
  polarized molecules with processor groups

Release 21.2

Release 21.2

Release 21.1

Release 21.1

Release 20.2.1

Release 20.2.1 (bugfix release for Release 20.2)

Release 20.2

Release 20.2

Release 20.1

Release 20.1

Release 19.1

Release 19.1