Note that if there are several tables of molecular orbital coefficients in the file,Ĭhemcraft extracts each of them and allows them to be rendered (for instance, in MCSCF calculationsīoth canonical or natural orbitals can be shown). TheĬomputation of cubes with density values is well-optimized. The formulas for building the orbitalsĪre taken from the source code of PLTORB program distributed with GAMESS-US. 3).Ĭhemcraft provides some possibilities to perform operations with orbitals (e.g. GAMESS-US output files and renders molecular orbitals in the form of isodensity surfaces orįigures (planes, spheres) colored by density value (see fig. Example of energy gradient visualization.Ĭhemcraft extracts molecular orbital coefficients together with basis set information from The most essential parts of output file and shows a brief "abstract" for each element of the file.Ģ. Besides graphical presentation of data, Chemcraft outlines ForĮnergy scan or IRC calculations, all geometries are divided into groups by It also allowsĬomplicated files with multiple calculation jobs to be visualized. This interface provides reliable visualization of computational data, including non-standard types ofĬalculation or incomplete calculations. Clicking on the elements of the list automatically displays individual geometries or modes on the image and allows different All elements are presented in hierarchical list (see fig. For each element all available data is extracted from the file: atomic coordinates, energy gradient, etc. The file being read is divided into separate elements, such as individual geometries or vibrational modes. The program provides structured presentation of output files. MO energies can be shown in the form of diagram. Dipole moment can be visualized as a pointer Vibrational modes can be animated or shown in the form of pointers (displacement vectors) Molecular orbitals are visualized as isosurfaces or colored planes Mulliken populations and charges, spin densities, valences Different atomic properties can be shown as labels on atoms: Energy gradient (forces on atoms) can be shown in the form of pointers (fig. 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) Atomic coordinates (corresponding to either all or symmetry unique atoms, if corresponding tables are presented in the file) The following data from the files can be presented graphically: Chemcraft for Gamess usersĬhemcraft provides very detailed visualization of Gamess-US output files.
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