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许可形式单机版
原产地美国
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适用平台Windows
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Visualization of molecular orbitals:
The "Tools/Build Z-matrix/" menu item allows one to obtain a Z-matrix in text format by clicking atoms in current structure and specifying some additional information (e.g., whether current parameter is an angle or a dihedral). Before using this utility one should preliminarily obtain the structure of the molecule in Cartesian coordinates. For more details, 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.
Chemcraft provides an iterative algorithm for constructing molecular geometry according to an arbitrary set of geometrical parameters. The "Tools/Console editor" menu item opens a window, where one can enter required values of geometrical parameters in text format.
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