DIRACprogram

For proper citation of DIRAC26, please consult diracprogram.org/doku.php?id=ci…

Users are encouraged to join the user's mailing list groups.google.com/group/dirac-us…

DIRAC26 can also be installed via EasyBuild, check out docs.easybuild.io/version-specif…

In addition to our updated documentation, with the DIRAC26 additional jupyter notebooks are available gitlab.com/dirac/dirac/-/…

The DIRAC26 source code is available from ZENODO at zenodo.org/records/186620… !

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 diracprogram.org/doku.php?id=fe… for more details !

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 diracprogram.org

As always, don't forget to check out our project's website diracprogram.org/doku.php?id=st… to get more info on the release, documentation (manual, tutorials etc). Enjoy ! #compchem

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, wiki.fysik.dtu.dk/ase/) #compchem

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

Information on new features/contributions/fixes etc in DIRAC25 can be found here : diracprogram.org/doc/release-25… #compchem

The 2025 release (DIRAC25) of @diracprogram.bsky.social is now available ! The release tarball can be downloaded here : zenodo.org/records/148331… ; code can also be cloned from gitlab.com/dirac/dirac/-/… #compchem

Our documentation pages diracprogram.org/doc/release-24/ contain a number of new tutorials and are continually updated ! Also think of joining the user’s mailing list: groups.google.com/group/dirac-us… #compchem #theochem #HPC #openscience

You can also get the source from our git repo : gitlab.com/dirac/dirac #compchem #theochem #HPC #openscience

You can download a tarball of the code directly from the Zenodo web site: zenodo.org/records/106805… #compchem #theochem #HPC #openscience

A full list of features, enhancements, optimizations, and bug fixes of DIRAC24 compared to DIRAC23 is found here: diracprogram.org/doku.php?id=fe… #compchem #theochem #HPC #openscience

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

For proper citation of DIRAC23, please consult diracprogram.org/doku.php?id=ci… Please note that we recommend citing the particular version of DIRAC that you are using, as well as the general paper doi.org/10.1063/5.0004… #compchem #opensource #RealTimeChem #HPC

Please also note that we now require Python 3.6 - or later. diracprogram.org/doc/master/ins…

Our documentation pages diracprogram.org/doc/release-23/ contain a number of new tutorials and are continually updated. #compchem #opensource #RealTimeChem #HPC