[DFTB-Plus-User] DFTB+ 21.1 released

Bálint Aradi aradi at uni-bremen.de
Thu May 13 16:44:32 CEST 2021


Dear DFTB+ community,

We are pleased to announce the next stable version of DFTB+ (Release
21.1). Thanks to the work of those contributing to the code, this
version again contains several major improvements. These include

* Conductor like screening model (COSMO) implicit solvation model for
  SCC calculations, and printout of cavity information as a cosmo file

* Extended syntax for the selection of atoms in HSD input

* Static coupled perturbed response for homogeneous electric fields
  (evaluating molecular electric polarisability)

* Self consistent DFT-D4 dispersion within the SCC procedure

* Self consistent DFT-D4 dispersion with REKS

* Analytic forces for Tkatchenko-Scheffler dispersion (via libMBD 0.12.1)

There is also a bug fix for transposition of lattice vectors in the
i-PI interface.

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.

We would like to thank you for all your feedback and contributions
which shaped this release. We hope you will find DFTB+ 21.1 useful for
your scientific work and are looking forward to further comments,
suggestions and contributions in the future.


The DFTB+ developers

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