DIRACprogram

A Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations

[DIRACprogram @DIRACprogram]

For proper citation of DIRAC26, please consult https://t.co/xkmJFpkEtM

[DIRACprogram @DIRACprogram]

Users are encouraged to join the user's mailing list https://t.co/sklfnIrC49

[DIRACprogram @DIRACprogram]

DIRAC26 can also be installed via EasyBuild, check out https://t.co/nb62KyXwuQ

[DIRACprogram @DIRACprogram]

In addition to our updated documentation, with the DIRAC26 additional jupyter notebooks are available https://t.co/gxba4L9aMy

[DIRACprogram @DIRACprogram]

The DIRAC26 source code is available from ZENODO at https://t.co/LN6bQw8EAV !

[DIRACprogram @DIRACprogram]

DIRAC26 introduces CASPT2, extended functionalities to the ExaCorr coupled cluster code and to the visualization module, new Dyall basis sets, and new one electron property operators. Check out https://t.co/c9wDuUNvBp for more details !

[DIRACprogram @DIRACprogram]

The DIRAC26 release of the open-source @DIRACprogram code for 2- and 4-component relativistic molecular electronic structure calculations is now out ! Please consult our website https://t.co/il7GI5N8CN

[DIRACprogram @DIRACprogram]

As always, don't forget to check out our project's website https://t.co/0uDOkMUJiw to get more info on the release, documentation (manual, tutorials etc). Enjoy ! #compchem

[DIRACprogram @DIRACprogram]

On the technical side, highlights are the possibility to use the recent Oneapi and NVHPC compilers throughout (=including the ExaCorr module), and added support for the Atomistic Simulation Environment (ASE, https://t.co/4WK5P5EgQ5) #compchem

[DIRACprogram @DIRACprogram]

On the science side, noteworthy new features are effective QED potentials (with a tutorial), additional basis sets (all electron and for ECPs), improved features for ESR/EPR and KRCI calculations, and approximate EOM-CCSD schemes in RELCCSD #compchem

[DIRACprogram @DIRACprogram]

Information on new features/contributions/fixes etc in DIRAC25 can be found here :
https://t.co/WmXDNF3cB8 #compchem

[DIRACprogram @DIRACprogram]

The 2025 release (DIRAC25) of @diracprogram.bsky.social is now available ! The release tarball can be downloaded here : https://t.co/3fqrwE5tKd ; code can also be cloned from https://t.co/o2jsSrTsMe #compchem

[DIRACprogram @DIRACprogram]

Our documentation pages
https://t.co/rXHIa7S8LC contain a number of new tutorials and are continually updated ! Also think of joining the user’s mailing list:
https://t.co/sklfnIrC49 #compchem #theochem #HPC #openscience

[DIRACprogram @DIRACprogram]

You can also get the source from our git repo : https://t.co/8zqcDJWP6d #compchem #theochem #HPC #openscience

[DIRACprogram @DIRACprogram]

You can download a tarball of the code directly from the Zenodo web site:
https://t.co/cxX9fIHL7f #compchem #theochem #HPC #openscience

[DIRACprogram @DIRACprogram]

A full list of features, enhancements, optimizations, and bug fixes of DIRAC24
compared to DIRAC23 is found here:
https://t.co/c9wDuUNvBp #compchem #theochem #HPC #openscience

[DIRACprogram @DIRACprogram]

New release ! DIRAC24, the latest version of @DIRACprogram is out ! #compchem #theochem #HPC #openscience

[DIRACprogram @DIRACprogram]

For proper citation of DIRAC23, please consult
https://t.co/xkmJFpkEtM
Please note that we recommend citing the particular version of DIRAC that you are using,
as well as the general paper https://t.co/97WrbE7557 #compchem #opensource #RealTimeChem #HPC

[DIRACprogram @DIRACprogram]

Please also note that we now require Python 3.6 - or later.

https://t.co/wBvY0Osx9x

[DIRACprogram @DIRACprogram]

Our documentation pages
https://t.co/PGCiBtKoVu
contain a number of new tutorials and are continually updated. #compchem #opensource #RealTimeChem #HPC