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适用平台Windows
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To visualize an orbital, one should open an output file and select the "Tools/Orbitals/Render molecular orbitals" menu item, or select an item in the list at the left (e.g., "Optimized geometry") and press the "Tools" button (below the list), then "Render molecular orbitals". In the window that appears one should select the required orbitals and press "Ok". Then in the list to the left choose the desired orbitals and press "Show isosurface" (an isosurface of value specified in "Value" textbox will appear) or "Show mapped plane" (a colored plane will appear with colors from blue to red corresponding to values in "Values range" textbox). The button "Plane position" allows the position and orientation of rendered plane to be altered. For antisymmetric orbitals, the "Both-signed" button should be pressed. The buttons "Keep this surface" and "Delete all" can be used to obtain multiple isosurfaces in the picture. For more details, see Working with cubes.
![Chemcraft使用指南](//l.b2b168.com/2019/07/18/10/201907181030484134514.jpg)
如果文件中给出了键阶分析,文件中的结合物显示在图像上(否则通过距离算法计算结合物);
能量梯度可以以指针的形式显示(图2);
不同的原子属性可以以标签的形式显示:Mulliken种群和电荷、自旋密度、价态;
键序(以标签的形式显示在结合物上);
分子轨道可视为等值面或彩色平面;
振动模式可以动画或以指针的形式(位移矢量)显示;
偶较矩可视为指针;
MO能量可以以数字形式显示。
![Chemcraft使用指南](//l.b2b168.com/2020/06/18/15/202006181534441272554.jpg)
- Energy gradient can be shown in the form of pointers (fig. 2);
![Chemcraft使用指南](//l.b2b168.com/2019/07/18/10/201907181030450295824.jpg)
- Dipole moment can be visualized as pointer;
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