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TUNA is a new open-source quantum chemistry program tailored for atoms and diatomic molecules, providing a comprehensive suite of electronic structure methods. It streamlines property calculations by deriving them from numerical differentiation of the energy, ensuring consistency across methods. The program's accessible design and reference implementations of DFT, MBPT, and coupled cluster theory facilitate benchmarking and development of new electronic structure methods.
TUNA offers a streamlined, open-source environment where researchers can easily benchmark and develop quantum chemistry methods for atoms and diatomics.
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.