Maple Quantum Chemistry Toolbox 2024
The Maple Quantum Chemistry Toolbox provides a powerful, parallel platform for quantum chemistry calculations that directly integrates as an add-on package into the Maple 2024 environment. It is optimized for both cutting-edge research as well as education. The Toolbox includes density functional theory and wave function methods as well as advanced two-electron reduced density matrix (2-RDM) theories. It is available on Windows, MacOS, and Linux. Highlights include:
- Density functional and ab initio methods
- State-of-the-art 2-RDM methods
- Excited-state spectra and properties
- Publication-quality plots and animations
- 5000+ Maple commands
- Key algorithms coded in fast C and Fortran
- Worksheet, command-line, and applet interfaces
- Help pages with examples and tutorials
- Curricula and lessons for chemistry and physics
Maple 2024 is a leading scientific environment for mathematics, engineering, and science—and now chemistry. To learn more about the Toolbox, contact us. Students can purchase the Quantum Chemistry Toolbox 2024 Student Edition (USD 59) for less than a paperback textbook.
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
Molecules and their properties can be readily visualized directly in the Maple worksheet environment with built-in plots 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
With the Package, you can use the following electronic structure methods for molecular electronic states:
- 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)
The RDM techniques, which are unique to the Package, are well-suited for strongly correlated molecules where they can accurately describe quantum effects that are difficult to treat by conventional methods.
To learn more about the Toolbox, contact us, or to purchase and download the Toolbox as a student, visit our web store.
Properties
With the Package you can readily compute molecular properties:
- Electronic properties from 1- and 2-RDMs
- Vibrational modes
- Thermodynamic properties
- Excited-state properties
To learn more about the Toolbox, contact us, or to purchase and download the Toolbox as a student, visit our web store.
Interfaces
The Package can be used from the following Maple interfaces:
- Worksheet interface
- Document interface
- Command-line interface
- Maple Applet (Maplet) interface
- Jupyter notebook interface
The worksheet, document, or Jupyter-notebook interfaces allow users to perform computations in a notebook environment with a mixture of computations, headers and text, plots, animations, and pictures. The command-line interface provides a powerful scripting environment for the most demanding computations on a workstation or cluster. Plus there is a Maple applet (Maplet) interface for rapid definition, computation, and analysis of molecules and their properties. The figure to the right shows the Maplet interface being applied to compute the ground-state energy of 1,3-dibromobenzene by density functional theory (DFT) in a 6-31g basis set.
To learn more about the Toolbox, contact us, or to purchase and download the Toolbox as a student, visit our web store.
Courses
Lessons and curricula in chemistry and physics are directly integrated into the QuantumChemistry package. Complete computational curricula are built-in for chemistry and physics courses:
- AP and IB Chemistry
- General Chemistry
- Physical Chemistry: Quantum Mechanics
- Physical Chemistry: Statistical Thermodynamics
- Physics: Quantum Mechanics
- Physics: Statistical Thermodynamics
- Computational Chemistry
- Quantum Chemistry (Graduate Level)
The lessons and curricula, which can be directly imported as worksheets from the help pages of the package, employ advanced features of the package to facilitate the learning and understanding of both introductory and advanced concepts in chemistry and physics. They can be used in course lectures, labs, or homework assignments as well as for self study.
To learn more about the Toolbox, contact us, or to purchase and download the Toolbox as a student, visit our web store.
Help Pages
The Package contains a Maple help page for each command in the package with detailed information about calling sequence, parameters, optional keywords, and output as well as examples that can be readily imported into an active Maple worksheet and executed. The Help Pages in the new 2024 release span more than 850 pages! The Help Pages are accessible through the Maple Search Box in the worksheet interface or the Maple ? command, i.e. ? QuantumChemistry,Overview.
To learn more about the Toolbox, contact us, or to purchase and download the Toolbox as a student, visit our web store.
