Gaussian-n theory has been used for a long time to assess the accuracy of density functionals, and for some reason still appears to be used in the literature even though much more accurate alternatives like the Weizmann ab initio datasets, e.g. W4-11 and W4-17, are available.

The Gaussian-n test sets include at least

but none of these works contains the actual molecular geometries or the inputs that are available as supplementary information in the Weizmann sets.

I have found geometries for G2/97 in J. Chem. Phys. 136, 164102 (2012) that suggests new, more accurate reference energies for the database; but the geometries are in a PDF file which will be painstaking to parse, and the other databases are still missing.

Does anyone know where to find the databases in machine readable format? If I missed some Gn test sets, please let me know as well.

  • 1
    $\begingroup$ +100. The first question by Susi! $\endgroup$ – Nike Dattani Aug 6 '20 at 12:23
  • 1
    $\begingroup$ It could be worth contacting Larry Curtiss directly if you don't get a full answer here. $\endgroup$ – Anyon Aug 6 '20 at 17:05
  • 1
    $\begingroup$ I second it. "The G2/97, G3/99, and G3/05 datasets are available in machine-readable form from the website of Larry A. Curtiss at Argonne National Laboratory, <cse.anl.gov/Catalysis_and_Energy_Conversion/…." (doi:10.1016/j.cplett.2011.05.007) $\endgroup$ – mykd Aug 7 '20 at 10:23
  • $\begingroup$ @mykd sharp eyes! I sent an email to Curtiss. $\endgroup$ – Susi Lehtola Aug 7 '20 at 13:06
  • $\begingroup$ @mykd Good find! While that URL no longer seems to work, there's a 2011 version captured by Archive.org that seems to having working links. $\endgroup$ – Anyon Aug 7 '20 at 16:46

As @anyon suggested, I contacted Larry directly. He also directed me to using the archive.org versions of the databases. As soon as I have the time, I'll try to add the databases into an up-to-date database collection to facilitate their use.


Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.