Chemcraft is a graphical program for working with quantum chemistry computations. It is a convenient tool for visualizing computed results and preparing new jobs for a calculation. Chemcraft is mainly developed as a graphical user interface for the GAMESS (US version and the PCGamess/Firefly) and Gaussian program packages. For dealing with other computation types, the possibility to import/export coordinates of atoms in text format can be easily used. Chemcraft itself does not perform calculations, but can significantly facilitate the use of widespread quantum chemistry packages. Chemcraft runs under Windows and Linux (but the Linux version has some disadvantages).
The main capabilities of the program include:
- Rendering 3-dimensional pictures of molecules by atomic coordinates with the possibility to examine or modify any geometrical parameter in the molecule (distance, angle);
- Visualization of Gamess, Gaussian, NWChem, ADF, Molpro, Dalton, Jaguar, Orca, QChem output files: representation of individual geometries from files (optimized structure, geometry at each optimization step, etc.), animation of vibrational modes, graphical representation of gradient (forces on nuclei), visualization of molecular orbitals in form of isosurfaces or colored planes, visualization of vibrational or electronic (e.g., TDDFT) spectra, possibility to show SCF convergence graphs, and some other features;
- 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.
The program combines advanced graphical user interface and wholesome features designed for practical use. Chemcraft provides very detailed structured visualization of output files, based on dividing a file into separate elements and presenting them in an hierarchical multi-level list; this feature allows one to easily analyze complicated files, such as scan jobs, IRC jobs, or multi-job calculations. The graphical engine of Chemcraft does not require any hardware acceleration.
Chemcraft is a commercial software. The price of the Windows version is currently 160 USD for academic users and 300 USD for others. Freeware version of Chemcraft for Windows with several limitations and nag-screens is also available for download.