Мощный квантово-химический графический редактор, позволяет рисовать химические вещества, визуализировать результаты квантово-химических расчётов (смотреть моды колебаний, шаги оптимизации, энергии т.п.). Поддерживает программы: Gaussian, GAMESS, MolPro, Priroda и многие другие...
В новой версии доступны различные возможности в области редактирование геометрии, учёта симметрии молекул и поворота фрагментов относительно различных задаваемых осей, а также множество новых функций.
Chemcraft is a Windows-based graphical program for working with quantum chemistry computations. It is a convenient tool for visualization of computed results and preparing new jobs for the calculation. Chemcraft is mainly developed as a graphical user interface for Gamess (US version) and Gaussian program packages. For working with other formats of calculations, the possibility to import/export coordinates of atoms in text format can be easily used. Chemcraft does not perform its own calculations, but can significantly facilitate the use of widespread quantum chemistry packages.
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 or Gaussian output files: representation of individual geometries from the file (optimized structure, geometry at each optimization step, etc), animation of vibrational modes, graphical representation of gradient (forces on nucleus), visualization of molecular orbitals in the form of isosurfaces or colored planes, visualization of vibrational or electronic (e.g. TDDFT) spectra, possibility to show SCF convergence graph, and some other features;
- Different tools for constructing molecules and modifying molecular geometry: using standard molecular fragments, "dragging" atoms or fragments on the molecule's image, utility for setting a 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: visual construction of Z-matrixes, 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 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.
Интерфейс: English
Размер: 1,9 Mb
