Chemcraft 1.5

Chemcraft 1.5 | 1,94 MB
Chemcraft comprises a set of graphical tools for facilitating working with quantum chemistry computations. It provides convenient utilities, which help to prepare new jobs for calculation and analyze computed results. Among the main functions of the program is visualization of output files produced by quantum-chemical packages. At the moment, the main supported packages are GAMESS (US version and PCGAMESS) and Gaussian94-03.

Chemcraft provides very detailed visualization of Gamess-US output files. The following data from the files can be presented graphically:

- Atomic coordinates (corresponding to either all or symmetry unique atoms, if corresponding tables are presented in the file);

- If bond order analysis is presented in the file, bonds from the file are shown on the image (otherwise, bonds are calculated by distance algorithm);

- Energy gradient can be shown in the form of pointers (fig. 2);

- Different atomic properties can be shown as labels on atoms: Mulliken populations and charges, spin densities, valences;

- Bond orders (as labels on bonds);

- Molecular orbitals are visualized as isosurfaces or colored planes;

- Vibrational modes can be animated or shown in the form of pointers (displacement vectors);

- Dipole moment can be visualized as pointer.


Rapidshare
Mirror
Megaupload