Tools menu

 

Console Editor                               Opens the Console editor window to make complex geometry modifications;

Data Explorer                                 Shows the Data Explorer window, which represents all data read from an output file (this window is shown automatically when opening a new log file);

Build Z-matrix                                Allows one to obtain a Z-matrix for the input file by clicking atoms in the molecule and specifying some additional information (see Z-matrix builder for details);

GED tools                                      These subitems can be useful in Gas Electron Diffraction:

   Group distances in molecule:           Calculates all interatomic distances in the current structure and groups them by distance values with specified threshold convergence;

   Enumerate internal coordinates        Shows internal coordinates in the molecule, based on the atoms bonding (bond lengths, bond angles, dihedrals);

Crystallography tools/                     These subitems provide the conversion of crystallographic fractional coordinates into Cartesian, and vice versa  (see Conversion between fractional and Cartesian coordinates);

Create animation/                            These subitems allow one to create an animation and save it as animated gif file or multiple bmp/jpg files, or to build an animated gif file from several bmp/jpg files;  

Data summary                                 These subitems show a data summary from the opened file(s)

             Show parameters table                   Shows a table representing structural parameters of the current molecule and vibrational frequencies;  

             Show energy graph                  If you have opened an XYZ files containing energies (like the file /Chemcraft/samples/MultXYZ/caffeine.xyz), these energies will be shown on graph;

Create input file                              At the moment the GUI for creating input files is not implemented;

Create section for input file              Opens a dialog box which automatically generates sections of input file with non-standard basis sets;

Fragments Extractor                       Open the Fragments Extractor windows which can be used for extracting fragments from big molecules (e.g. duplicated crystallographic cells);

Orbitals                                          These subitems can be activated when a file with molecular orbitals is opened:

   Render molecular orbitals                Allows molecular orbitals read from the file to be visualized in the form of isosurfaces or colored figures;

   Analyze molecular orbitals               Shows a window with analysis of orbitals read from the file. At the moment this analysis is very simple and not well-elaborated. In future versions of the program the analysis will probably be improved and possibly become based on calculation of overlap integrals;

   Convert orbitals into input format    These subitems allow molecular orbitals to be saved in text format, for use in an input file as an initial guess for new computation;

   Show MO energies diagram            Shows a window with the diagram of MO energies from the file;  

Structures comparer                     These subitems allow the user to compare two or more structures:

Get RMSd of two structures...                Opens a window in which the root-mean-square displacements between the structures in two instances of Chemcraft are shown. To use this feature, you should firstly launch 2 Chemcraft applications and load a structure in each of them;

Merge two structures                  As with the previous menu item, one should firstly launch 2 Chemcraft applications, and the structures in them will be merged;

Merge structures from multiple files Before using this utility, you should open either several files or one .xyz file with multiple structures; these structures will be merged to make comparisons;

Calculate molecular mass                These subitems calculate the exact mass of current molecule, using two methods:

   By isotope redundancies              Computes the molecular mass using isotope redundancies;

   By isotope masses                       Computes the molecular mass using isotope masses;

Simple utilities/                                This subitem provide a simple tool for calculating occupancies of states by their energies, and for calculating relative energy;

Scripts                                            These subitems can be useful for automation of some jobs:

   Generate .bat script for files conversion     This tool allows one to convert e.g. multiple output files into images or .mfj files;

   Generate Gaussian batch file        Creates a .bcf file with multiple Gaussian jobs;

   Generate .bat file for PCGamess/Firefly     Generates a .bat file with multiple Firefly jobs;

   Generate .bat file for Wingamess  Generates a .bat file with multiple Wingamess jobs;

Supporting...                                   These subitems allow internal program settings to be modified:

   Edit fragments database                  Shows the Fragments Editor window to view and edit the standard set of molecular fragments (see Working with molecular fragments);  

Chemcraft incorrectly identifies....     This menu item can be used to alter the tables of standard bond lengths, used in bond identification, or alter the bond identification method;

Associate Chemcraft with files         Allows Chemcraft to be registered as a program for viewing certain types of files (.out, .xyz). When Chemcraft is registered, these files can be opened immediately in Explorer, Total Commander or another shell;

Jobs archive                                   These subitems provide working with the archive of computed jobs:

   Scan directories and show...           Scans a chosen directory and all its subdirectories and finds Gaussian output files in them, and shows found jobs in a hierarchical list. If the checkbox "Add found jobs to the archive" is checked, all found jobs will be permanently added to the archive of output files;

   View contents of the jobs archive    Shows the archive of Gaussian output files in a hierarchical list;

   Clear jobs archive                           Clears the archive;

Preferences      Allows the program settings to be changed (see Preferences window).

 

BACK