[DFTB+ Announce] 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
-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 833 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-announce/attachments/20210513/ac1f1f7c/attachment.sig>
More information about the DFTB-Plus-Announce
mailing list