QuantumTUNA 0.10.1

A streamlined quantum chemistry program for atoms and diatomics.

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.

Contents

The repository includes:

• This README file
• The TUNA logo
• The file LICENSE with the MIT license
• The folder TUNA containing Python files
• A folder with the GitHub workflows for publishing
• The installation file pyproject.toml
• The installation file setup.py
• The TUNA manual
• A changelog

Documentation

A copy of the TUNA Manual can be found in this repository, and in the directory where the Python files are installed.

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

Find the path to where TUNA is installed, */TUNA/, with the other Python site packages.

On Windows, add this folder to PATH by editing the system environment variables.

On MacOS and Linux, find this folder's path and from a terminal, run

echo "alias tuna='noglob python3 /*/TUNA/tuna.py'" >> ~/.zshrc
echo "alias TUNA='noglob python3 /*/TUNA/tuna.py'" >> ~/.zshrc
source ~/.zshrc

Then, in a new terminal, run TUNA --version which should print the correct 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

Read the manual for details!