QCMATH: Mathematica modules for electronic structure calculations

TL;DR

QCMATH is an accessible, Mathematica-based quantum chemistry software designed to help newcomers understand and develop electronic structure calculations with broad method support and comprehensive educational resources.

Contribution

It introduces a user-friendly, symbolic computation platform for quantum chemistry, combining broad functionality with detailed guides and theoretical insights, tailored for educational purposes.

Findings

Supports ground- and excited-state calculations

Provides comprehensive guides and theoretical background

Offers an architecture blueprint for users

Abstract

We introduce \textsc{qcmath}, a user-friendly quantum chemistry software tailored for electronic structure calculations, implemented using the Wolfram Mathematica language and available at \url{https://github.com/LCPQ/qcmath}. This software, designed with accessibility in mind, takes advantage of the symbolic capabilities intrinsic to Mathematica. Its primary goal is to provide a supportive environment for newcomers to the field of quantum chemistry, enabling them to easily conceptualize, develop, and test their own ideas. The functionalities of \textsc{qcmath} encompass a broad spectrum of methods, catering to both ground- and excited-state calculations. We provide a comprehensive overview of these capabilities, complemented by essential theoretical insights. To facilitate ease of use, we offer an exhaustive blueprint of the software's architecture. Furthermore, we provide users with comprehensive guides, addressing both the operational aspects and the more intricate programming facets of \textsc{qcmath}.