QuantumTuna 0.5.0

A user-friendly quantum chemistry program for diatomics.

TUNA

Welcome to TUNA! A user-friendly quantum chemistry program for diatomics.

Contents

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

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
• plotly
• scikit-image
• termcolor

Installation

The simplest way to install TUNA is by running

pip install QuantumTUNA

Running

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!