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[转载]Maple 2019版本发布 -量子化学工具箱Quantum Chemistry Toolbox from RDMChe

已有 3526 次阅读 2019-3-22 13:41 |个人分类:Maple基础学习|系统分类:科研笔记| 量子化学, Maple软件, 数学软件 |文章来源:转载


Quantum Chemistry Toolbox from RDMChem

Predict, explore, and design novel molecules in a powerful, easy-to-use environment


The Maple Quantum Chemistry Toolbox from RDMChem combines modern quantum chemistry software techniques with the mathematical power and usability of Maple to provide a comprehensive, easy-to-use environment for the parallel computation of the electronic energies and properties of molecules. With this toolbox, you can:

  • Define molecules instantly from a database of more than 96 million molecules

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

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

The toolbox includes density functional theory and wave function methods as well as advanced reduced density matrix (RDM) techniques. The RDM techniques, which are unique to the toolbox, are well-suited for strongly correlated molecules where they can accurately describe quantum effects that are difficult to treat by conventional methods.

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. 

Key Features

  • Instant definition of molecules from a database of over 96 million molecules

  • Easy-to-use Maple commands for state-of-the-art parallel electronic structure methods

  • Access to modern 2-RDM methods for advanced treatment of highly correlated molecules

  • Molecular geometry optimization powered by Maple’s state-of-the-art optimization solvers

  • Easy computation and analysis of quantum-mechanical and thermodynamic properties

  • Interactive 3-D plots of molecules and molecular orbitals inside your Maple document

  • Interactive 3-D animations of molecular vibrations

  • Interactive Maplet interface for rapid exploration of a molecule and its properties

  • Maple commands that can handle the most demanding computations  

  • Curricula and lessons for using the toolbox in Chemistry and Physics courses

  • Automatic parallelization of computations

  • Seamless integration with Maple, including:

    • Over 5000 commands for scientific and mathematical computations, which can be used to analyze and extend results

    • Powerful Maple programming language designed for mathematics, enabling the manipulation of results without low-level programming

    • Technical document interface that supports computations, text, plots, images, and much more, all in a single, sharable document

    • Advanced connectivity for exporting results to C, Fortran, Python, Excel, LaTeX, MATLAB®, and more 

Application Areas

The Maple Quantum Chemistry Toolbox from RDMChem can be used to study, understand, predict, and design molecules for applications in engineering, molecular biology, and physics. You can:


  • Explore chemistry structure and reactivity

  • Design and analyze novel molecules and materials

  • Predict and verify synthetic pathways in chemistry and biology

  • Engineer molecules for energy transfer, storage, and release

  • Model catalysis in chemistry and biochemistry

  • Design molecules for pharmaceutical R&D

  • Treat strongly correlated organometallic complexes

  • Bring quantum mechanics and chemistry to life in the classroom

  • and much more!

Why Use the Maple Quantum Chemistry Toolbox?


Accelerate your research

Explore all of the quantum possibilities for your molecular application with the toolbox’s state-of-the-art electronic structure methods.           

Save time in your computations by combining electronic structure calculations with Maple’s powerful symbolic and numeric math engine and flexible visualization tools to tackle the most difficult chemical challenges.


Engage your students          

Whether you teach at the undergraduate, graduate, or high school level, the Quantum Chemistry Toolbox and its trove of built-in curricula and lessons provide an exciting and dynamic way to introduce students to the critical role of quantum mechanics in chemistry.


From an understanding of chemical bonding and energy levels to rotational and vibrational spectroscopy, static concepts in the text come alive through real-time quantum chemistry computations and visualizations.


Enhance your understanding of chemistry and physics          

Give yourself an edge! Using the Quantum Chemistry Toolbox, you can quickly deepen your understanding of molecular concepts in a way that is simply not possible from textbooks, even after hours of studying. 

The toolbox, together with its built-in curricula and lessons, is ideal for undergraduate and graduate students in chemistry and physics

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