Welcome to TUNA! A user-friendly quantum chemistry program for diatomics.
The repository includes:
- This README file
- The TUNA logo
- The file LICENSE with the MIT license
- The folder TUNA containing Python files
- The installation file pyproject.toml
- The TUNA manual
- A changelog
A copy of the TUNA manual can be found in this repository, and in the directory where the Python files are installed.
The program requires Python 3.12 or higher and the following packages:
- numpy
- scipy
- matplotlib
- plotly
- scikit-image
- termcolor
The simplest way to install TUNA is by running
pip install QuantumTUNA
Add the folder where TUNA was installed to PATH, and then run TUNA --version which should print the correct 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]
Read the manual for details!