Dyall 5z basis sets for the s block

[Kenneth Dyall]

Dear Dirac users,

I am happy to let you know that there are now 5z Dyall basis sets for the s block publicly available.

The basis sets in Dirac format are available from Zenodo using the DOI 10.5281/zenodo.17088050 and the paper is described in J. Chem. Phys at the DOI 10.1063/5.0297009

Enjoy these new basis sets! There are more to come: 5z basis sets for the p block will be released as soon as the article is published. Basis sets for the 3d block and the 4d block should be available early next year, on the publication of the related articles.

Best regards,

Ken Dyall.

[peterso...@gmail.com]

Dear Ken,

 

That is great news!

 

Best wishes,

 

-Kirk

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[Trond Saue]

Dear Kenneth,

this are indeed great news !

All the best,

Trond

Sent from my iPad

On 4 Oct 2025, at 23:54, Kenneth Dyall <diracso...@gmail.com> wrote:



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[Stephan P. A. Sauer]

Dear Ken,

that is great news! Thanks a lot for generating them.

Mvh / Best wishes / Mit freundlichen Grüssen
Stephan

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Stephan P. A. Sauer
Professor

Department of Chemistry, University of Copenhagen
Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark
Tel : +45-35320268
E-mail : sa...@kiku.dk (research related issues)
sa...@chem.ku.dk (administration related issues)
https://chem.ku.dk/research_sections/physchem/sauer-group/
http://www.researcherid.com/rid/B-4966-2008

Author of Molecular Electromagnetism: A Computational Chemistry Approach
(http://ukcatalogue.oup.com/product/9780199575398.do)
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