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关 键 词：Chemcraft怎样用
行 业：IT 软件 财务行业管理ERP
发布时间：2021-06-01
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Chemcraft can create animations of vibrations, molecule rotation, scan jobs in the format of animated GIF files ("Tools/Create animation" menu items).
When working with NMR computations (GIAO, CSGT), a simple utility for obtaining tables of chemical shifts, averaged within specified groups of atoms, can be used (see here).
An output file can be opened via "File/Open" menu item. When a file has been read, it is divided into separate elements presented in the Data Explorer (the hierarchical list at the left): individual geometries, vibrational modes and other. By clicking on the nodes of the list one can view individual geometries, vibrations from the file. There are five view modes for these elements: Image (picture of the molecule), Abstract (some conspectus of the element), Source (the text of the output file), Coord (Cartesian coordinates of the atoms in the molecule), Image/Abs. (split mode with picture and abstract). Image mode is the primary. Buttons and checkboxes on the panel at the left, which appear when clicking on the items of the list, allow one to visualize charges on atoms and other atomic properties, occupations and bond energies (checkboxes "Show atomic properties", "Show bond properties"), dipole moment (checkbox "Show dipole moment"), graphs with IR, Raman or electronic spectra or potential energy surface (buttons "View spectrum", "View scan graph"), show the directions of vibrational modes or forces on the nuclei (checkboxes "Show displacement vectors" for vibrations, "Show forces" for individual geometries), etc.
The displayed image can be saved as a file ("File/Save image" menu item) or copied into the clipboard ("Edit/Copy page" menu item or button ).
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