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DFTB+ 21.2 released (No replies)
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Dear Psi-k community,
We are pleased to announce Release 21.2 of DFTB+. Thanks to the work of many contributors, this version again contains several significant improvements. These include
* the xTB hamiltonians, enabling calculations with basically all atoms from the periodic table,
* long range corrected TD-DFTB in the Cassida formalism,
* ChIMES force field corrections, enabling many-body effects in the repulsive potentials,
* user defined external atom site potentials,
* density-density response and frontier orbital derivatives with respect to perturbations at atomic sites, calculated in the linear response approximation,
* new geometry optimisation drivers, speeding up geometry optimisations significantly in many cases.
For further details of the release and to download, please visit:
http://www.dftbplus.org/download/dftb-stable/
Binary packages are also available through the conda-forge channel of the Anaconda package management framework or directly from the web site.
The DFTB+ developers