RDMChem's Quantum Chemistry Toolbox for Maple is designed for researchers in academia, industry, and education — empowering quantum discovery through computational software.
Explore the Toolbox
Run electronic structure calculations with a variety of quantum chemistry methods, including DFT, wave function theory, and powerful reduced density matrix (RDM) techniques. Perform energy, structure, and property calculations with a few intuitive commands.
Understand your molecules like never before with advanced 3D and 2D visualizations of orbitals, densities, and electrostatic potentials. Built-in plotting tools allow you to analyze quantum results interactively and export publication-ready figures.
Work in interactive Maple worksheets where input, results, and analysis live together. Organize molecular properties and computed energies into sortable tables and export them for further use.
Use builtin AI chat, powered by ChatGPT, to assist with analysis and idea generation. Integrated literature search connects you with references from top journals like Nature, JACS, and Science directly within your workflow.
In 2025, major new features of the Quantum Chemistry Toolbox for Maple include: a fully conversational AI-powered Chat command, improved treatment of strong correlation through an enhanced generalized DFT algorithm, newly added basis sets, localized orbital analysis, symbolic quantum computing lessons, and more. These enhancements further streamline quantum chemistry for both research and education.
The Quantum Chemistry Toolbox includes 30+ interactive lessons for high school, undergraduate, and graduate chemistry and physics courses. These include real-time quantum computations and visualizations of key concepts such as atomic structure, bonding, spectroscopy, and thermodynamics. Lesson plans and curricula are available for General Chemistry, Physical Chemistry, Thermodynamics, Quantum Mechanics, and Computational Chemistry courses — including AP and IB Chemistry. Additional resources can be found in the Quantum Chemistry Dictionary and the Maple Application Center.
Working in Maple with the Quantum Chemistry Toolbox from RDMChem is highly intuitive. It almost feels like I just ask for what I’m looking for in a couple of sentences, provide a few details, and then Maple simply does it. It is much simpler than any other computational chemistry tool I’ve ever used ...
— Prof. Dr. Jan van Leusen, RWTH Aachen University
The Quantum Chemistry Toolbox for Maple is available through Maplesoft. Choose the option that best fits your background.
RDMChem’s Quantum Chemistry Toolbox for Maple combines advanced quantum chemistry techniques with the intuitive power of Maple to accelerate research and discovery.
The toolbox includes support for DFT, wave function methods, and our unique reduced density matrix (RDM) techniques for strongly correlated systems.
Built for Maple. Designed by RDMChem.
Engineered for the research and educational moments that matter.
If you have questions or would like to learn more about the Quantum Chemistry Toolbox for Maple, feel free to reach out:
RDMChem LLC
400 E. South Water St. Apt. 4402
Chicago, IL 60601
Email: contact@rdmchem.com