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Quantum Chemistry Toolbox



The Maple Quantum Chemistry Toolbox is a comprehensive, easy-to-use environment for the parallel computation of the electronic energies and properties of molecules.


Key Features


Define molecules instantly from a database of 96+ million molecules


Run quantum computations with well-known electronic structure methods as well as recently developed, advanced methods for cutting-edge research


Analyze molecular energies and properties through publication-quality, 2-D and 3-D plots and animations.


The Quantum Chemistry Toolbox is designed and implemented by RDMChem LLC, which was founded to develop the next generation of computational chemistry software with applications to engineering, molecular biology, and physics.  While conventional wave function methods scale exponentially with the size of the molecule, the Toolbox achieves a low, polynomial computational scaling through recently developed reduced density matrix (RDM) methods.  These methods enable the computation of strongly correlated molecules and materials that were previously inaccessible.  They are capable of providing chemists, physicists, and materials scientists with the ability to predict and design novel molecules and materials for applications across the sciences.

For more details, visit the Quantum Chemistry Toolbox website.