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适用平台Windows
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构建分子
Chencraft支持一组用于构造分子结构的工具,这些工具可用于准备计算或其他目的的初始猜测:
从标准分子片段(自由基等)中构建分子,提供了通过自定义剪贴板来补充该片段集并通过剪贴板复制/粘贴单个片段的可能性;
修改分子中的任何几何参数(距离、角度、二面角)。该修饰可以伴随着一个原子、两个原子或选定的原子群的位移;
用鼠标在分子图像上拖曳原子或碎片或旋转碎片的可能性(图5);
应用任意几何参数的迭代算法(图6);
一种易于使用的实用程序,用于将点群应用于分子(图8)。
Chemcraft extracts molecular orbital coefficients together with basis set information from GAMESS-US output files and renders molecular orbitals in the form of isodensity surfaces or surfaces (planes, spheres) colored by density value (see fig. 3). Chemcraft provides some possibilities to perform operations with orbitals (e.g. to multiply one orbital by another). The formulas for building the orbitals are taken from the source code of PLTORB program distributed with GAMESS-US. The computation of cubes with density values is well-optimized. Note that if there are several tables of molecular orbital coefficients in the file, Chemcraft extracts each of them and allows them to be rendered (for instance, in MCSCF calculations either canonical or natural orbitals can be shown). Besides visualization of orbitals, Chemcraft provides a simple utility for automatic determination of atomic orbitals forming each molecular orbitals, which can be useful for analysis of the orbitals.
Additional remarks:
If the molecule is too big and slowly rendered, choose "Display/Quick".
If Chemcraft doesn't identify bonds in the molecule correctly, one can manually set all bonds via Ctrl+B (no bond should be missed), or choose "Tools/Chemcraft incorrectly..."..
The main capabilities of the program include:
- Rendering 3-dimensional pictures of molecules by atomic coordinates with the possibility to examine or modify any geometrical parameter in the molecule (distance, angle);
- Visualization of Gamess, Gaussian, NWChem, ADF, Molpro, Dalton, Jaguar, Orca, QChem output files: representation of individual geometries from files (optimized structure, geometry at each optimization step, etc.), animation of vibrational modes, graphical representation of gradient (forces on nuclei), visualization of molecular orbitals in form of isosurfaces or colored planes, visualization of vibrational or electronic (e.g., TDDFT) spectra, possibility to show SCF convergence graphs, and some other features;
- Different tools for constructing molecules and modifying molecular geometry: using standard molecular fragments, "dragging" atoms or fragments in the molecule's image, utility for setting a symmetry point group, and other possibilities;
- Producing publication-ready images of molecules in customizable display modes, containing required designations (labels, lines, etc.);
- Some additional utilities for preparing input files: construction of Z-matrices, automatic generation of input files with non-standard basis sets, converting MOs read from an output file into the format of input file.
Chemcraft提供了输出文件以结构化的形式呈现。被读取的文件被分成单的元素,例如单的几何形状或振动模式。对于每个元素,从文件中提取所有可用数据:原子坐标、能量梯度等。所有元素都呈现在分层列表中(图1)。单击列表中的元素自动显示图像上的单几何或模式,并允许显示不同的属性。该接口提供了计算数据的可靠可视化,包括非标准类型的计算、不完整的计算等。它还允许具有多个计算任务的复杂文件被可视化。对于能量扫描或IRC计算,通过扫描/IRC步骤将所有几何结构分成组。除了图形的数据表示之外,Chemcraft概述了输出文件的基本部分,并为文件的每个元素显示了一个简短的“摘要”。
The program combines advanced graphical user interface and wholesome features designed for practical use. Chemcraft provides very detailed structured visualization of output files, based on dividing a file into separate elements and presenting them in an hierarchical multi-level list; this feature allows one to easily analyze complicated files, such as scan jobs, IRC jobs, or multi-job calculations. The graphical engine of Chemcraft does not require any hardware acceleration.
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