Small Julia code to test the optimization of gaussian basis sets, as described in [CDKV]¹, on diatomic systems. The reference data used for optimization are obtained with the finite element code Helfem.

Requirements:

Julia 1.8 and above. Tested on Julia 1.9.

Contact

This is research code, not necessarily user-friendly, actively maintened or extremely robust. If you have questions or encounter problems, contact us at: Laurent(dot)vidal(at)enpc(dot)fr Note that this code is a numerical experiment and isn't attached to any publication.

Footnotes

1. E. Cancès, G. Dusson, G. Kemlin & L. Vidal. On basis set optimisation in quantum chemistry ESAIM: Proceedings and Surveys 73 (2023). (https://doi.org/10.1051/proc/202373107) ↩