Research
The Maple Quantum Chemistry Toolbox, a separate add-on product to Maple, is a powerful environment for the computation and visualization of the electronic structure of molecules. It is optimized to provide solutions for researchers in academia and industry.
New Features
What's New 2024 ...
In Maple 2024, the Toolbox has significant new features and enhancements for research.
- Generalized DFT for Static Correlation
- Builtin AI Command Chat
- Scrollable Vectors and Matrices
- New Lessons for The Chemistry of Art
- Full Functionality of CCSD(T) on Windows
- Native Support for Apple M1, M2, and M3
- More Enhancements throughout the Package
To learn more about the Toolbox, contact us, or to purchase and download the Toolbox as a student, visit our web store.
Visualizations and Data
Visualize your molecules ...
Molecules, properties, and data can be retrieved, computed, and visualized in the Toolbox with built-in plots and tables including:
- 3D Plots of Molecules
- 3D Density Plots
- 3D Molecular Orbital Plots
- 3D Dipole Moment Plots
- 3D Population Plots
- 3D Vibrational Mode Animations
- 3D Transition Dipole Moment Plots
- 3D Natural Transition Orbital Plots
- Excited-state Spectra Plots
- Molecular Orbital Energy Plots
- Natural Orbital Occupation Plots
- Molecular Data
- Molecular Geometries
- Skeletal Structures
- Molecular Dictionary
- Exciton Populations Plots
- 3D Exciton Density Plots
To learn more about the Toolbox, contact us, or to purchase and download the Toolbox as a student, visit our web store.
Computations
Compute with molecules ...
The Maple Quantum Chemistry Toolbox provides a trove of methods with which to compute with molecules. The Toolbox contains density functional theory with hundreds of functionals, wave function methods including multi-reference complete-active-space methods as well as advanced two-electron reduced density matrix (2-RDM) methods that are not available in standard packages. Electronic structure methods available in the Toolbox include:
- Variational 2-RDM Method (V2RDM)
- Parametric 2-RDM Method (P2RDM)
- Density Functional Theory (DFT)
- Hartree-Fock (HF) Theory
- 2nd-order Many-body Perturbation Theory (MP2)
- Full Configuration Interaction (FCI)
- Complete-Active-Space CI
- Complete-Active-Space SCF
- Coupled Cluster Methods
- Time-dependent DFT
- Tamm-Dancoff Approximation DFT
- Time-dependent HF
- Configuration Interaction Singles
- Contracted Schrodinger Equation (CSE)
To learn more about the Toolbox, contact us, or to purchase and download the Toolbox as a student, visit our web store.
