TUNA: A streamlined quantum chemistry program for atoms and diatomics

Abstract

We present TUNA, an open-source quantum chemistry program specifically designed for atoms and diatomic molecules. Within this narrow molecular domain, a broad and consistent set of electronic structure methods and calculation types is available. Energies, optimisations, vibrational frequencies, response properties, coordinate scans and ab initio molecular dynamics trajectories can be accessed through an intuitive command-line interface. A single principle underlies TUNA: once a method can be used to evaluate the energy, all properties follow from numerical differentiation. This makes the program both a transparent teaching platform and a compact environment for benchmarking methods on diatomics $\unicode{x2014}$ among the most simple yet instructive systems in quantum chemistry. Reference implementations including density functional theory, many-body perturbation theory and coupled cluster theory, supported by detailed theoretical documentation, make TUNA an accessible foundation for developing improved methods and algorithms in electronic structure.