TUNA
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.
Using TUNA
Prerequisites
The program requires Python 3.12 or higher and the following packages:
- numpy
- scipy
- matplotlib
- termcolor
Installation
The simplest way to install TUNA and its dependencies is by running
pip install quantumtuna
Then, in a new terminal, run TUNA --version which should print the current version if TUNA has installed correctly.
Running
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
Documentation
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.
Citation
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.
1 maintainer
Metadata
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Release files for QuantumTUNA 0.11.2
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Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| quantumtuna-0.11.2.tar.gz | 2.3 MB | Details |
Built distributions (wheels)
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