Welcome to TUNA! A streamlined quantum chemistry program for atoms and diatomics.
The program contains a collection of quantum chemistry methods, and considerable effort has been taken to document everything. The manual provides numerous examples and explanations for how TUNA works.
The program requires Python 3.12 or higher and recent versionf of the following packages:
- numpy
- scipy
- matplotlib
The simplest way to install TUNA and its dependencies is by running:
pip install quantumtuna
Then run TUNA --version which should print the current version if TUNA has installed correctly.
The syntax of the command to run a TUNA calculation is:
TUNA [Calculation] : [Atom A] [Atom B] [Distance] : [Method] [Basis]
For example, a geometry optimisation on dihydrogen, starting at 1.0 angstroms with B3LYP/6-31G is:
TUNA OPT : H H 1.0 : B3LYP 6-31G
And a single point energy calculation on the beryllium atom with minimal basis CCSDTQ is:
TUNA SPE : Be : CCSDTQ STO-3G
The TUNA Manual can be found in this repository, and in the directory where the Python files are installed. Many copy-and-pasteable examples for how to use TUNA are found there.
A concise description of the program can be found in the arXiv paper.
If TUNA is used in a publication, please consider citing it as follows:
H. Brough, TUNA: A streamlined quantum chemistry program for atoms and diatomics, arXiv preprint, 2026, arXiv:2604.01471.