A Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations
Around Europe, and beyond
Joined December 2014
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In addition to our updated documentation, with the DIRAC26 additional jupyter notebooks are available gitlab.com/dirac/dirac/-/tre…
The DIRAC26 source code is available from ZENODO at zenodo.org/records/18662050 !
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… 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… 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… #compchem
The 2025 release (DIRAC25) of @diracprogram.bsky.social is now available ! The release tarball can be downloaded here : zenodo.org/records/14833106 ; code can also be cloned from gitlab.com/dirac/dirac/-/tre… #compchem
Our documentation pages
diracprogram.org/doc/release… contain a number of new tutorials and are continually updated ! Also think of joining the user’s mailing list:
groups.google.com/group/dira… #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/10680561 #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… #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…
Please note that we recommend citing the particular version of DIRAC that you are using,
as well as the general paper doi.org/10.1063/5.0004844 #compchem #opensource #RealTimeChem #HPC
Please also note that we now require Python 3.6 - or later.
diracprogram.org/doc/master/…
Our documentation pages
diracprogram.org/doc/release…
contain a number of new tutorials and are continually updated. #compchem #opensource #RealTimeChem #HPC