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关 键 词：Chemcraft百度百科
行 业：IT 软件 数据库及中间件
发布时间：2021-07-17
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To examine the value of a geometrical parameter (distance, angle, dihedral), one should select 2, 3 or 4 respective atoms by left-clicking: the value will be shown in textbox at the bottom. For selection of new atoms, old atoms must be first deselected by right-click. The button "Show" (to the right of the textbox) displays the value of the current parameter in the molecule's image. The chosen geometrical parameter can be altered by entering a new value in the textbox and pressing the "Set" button. If the button is pressed, the coordinates of only last selected atom will change; if the button is pressed, first and last selected atoms will move symmetrically. Other atoms bonded to the selected ones will move along with them; if that is undesirable, one should manually delete bonds or add new ones via selecting pairs of atoms and pressing Ctrl+B. For additional details on such geometry modifications, see
For the output files with geometry optimization, scan jobs, often the molecular geometry is switched several times during the optimization. To avoid this problem, choose the Tools button at the left (the job node should be clicked firstly), then "Set common orientation for all geometries".
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.
- 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.
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