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标题: Maple 2019版本发布 -量子化学工具箱Quantum Chemistry Toolbox from RDMChe [打印本页]
作者Author: maplesoft 时间: 2019-3-23 18:58
标题: Maple 2019版本发布 -量子化学工具箱Quantum Chemistry Toolbox from RDMChe
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?
Researchers
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.
Educators
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.
Students
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.
Maplesoft China
作者Author: chrinide 时间: 2019-3-23 20:26
Mazziotti这哥 也这么缺钱啊，把RDM也拿出来卖钱了
作者Author: Shine剪水 时间: 2019-3-23 20:28
合理商业化有助于软件的推广吧（知识付费时代）
作者Author: sobereva 时间: 2019-3-23 21:12
说实在的，我对这完全不看好
Mazziotti的理论在搞量化的内行人眼里都是极其冷门的，理论意义远大于实际意义，据我所知极少有他以外的人将之用于实际问题的研究，而纳入到面向公众的而且是收费的程序里更是...
作者Author: Jasminer 时间: 2019-3-24 19:28
搞化学的人有几个用Maple的？连我接触过的物理的、工科的人，绝大多数是matlab，少数mathematica，极个别mathcad（比如小白我），就是没有maple。
不如写个模块，做好和Gaussian或随便哪个通用软件的接口不就行了？想推广就免费，想赚钱就收费。
作者Author: greatzdk 时间: 2019-3-25 10:55
我好奇下面两个
Predict and verify synthetic pathways in chemistry and biology
Design molecules for pharmaceutical R&D
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