BasisOpt

BasisOpt is a Python package for quantum chemistry basis set optimisation. It provides a framework for the entire basis set optimisation process, allowing users to write their own basis set "Strategies" that dictate how the exponents are optimised, when additional exponents should be added/removed and so-on. It can easily be adapted to any electronic structure program by adding extra "backend" definitions, with Psi4, Orca and Molpro backends currently provided. It also provides tools for the testing/benchmarking of basis sets, and visualisation of basis sets.

The BasisOpt manuscript linked below describes some of the features of the program, along with examples that demonstrate its utility:

1. Optimising auxiliary basis sets for use in density fitting methods for He, Ne and Ar.

2. Re-optimising a basis set using molecular energies, rather than atomic.

3. Automatically reducing a large basis set into a smaller one by systematically ranking and removing functions.

BasisOpt is undergoing further development, with the latest release found on GitHub. We expect further basis set development projects that use BasisOpt to be published in the near future.

BasisOpt: A Python package for quantum chemistry basis set optimization. R. A. Shaw and J. G. Hill, J. Chem. Phys., 2023, 159, 044802 (part of the JCP special collection on "modular and interoperable software for chemical physics")