DIRAC program

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

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

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

demo_notebooks · release-26 · dirac / dirac · GitLab DIRAC source code repository.

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/1866... !

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.bsky.social code for 2- and 4-component relativistic molecular electronic structure calculations is now out ! Please consult our website diracprogram.org

CodeRefinery workshop March 25-27 and April 1-3, 2025 Free workshop on git, testing, documentation, and more in a workshop - for researchers and scientists.

Documentation: Write it down, save future you

Struggling to remember what your own code does? Imagine how others feel! 😅

Good #documentation makes your code usable, shareable, and way less frustrating. Let’s make it happen.

📅 Learn how in our workshop: coderefinery.github.io/2025-03-25-w...

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/1483... ; code can also be cloned from gitlab.com/dirac/dirac/... #compchem