gabedit

A GTK graphical user interface to computational chemistry packages

Gabedit is a graphical user interface to Gamess-US, Gaussian, Molcas, Molpro and MPQC computational chemistry packages. Gabedit includes graphical facilities for generating keywords and options, molecule specifications and their input sections for even the most advanced calculation types. Gabedit includes an advanced Molecule Builder. You can use it to rapidly sketch in molecules and examine them in three dimensions. You can build molecules by atom, ring, group, amino acid and nucleoside. You can also read geometry from a file. Most major molecular file formats are supported. Gabedit includes a Gamess-US, Gaussian, Molcas, Molpro and MPQC Calculation Setup window which allows you to set up Gamess-US, Gaussian, Molcas, Molpro and MPQC jobs in a simple and straightforward manner. Gabedit can graphically display a variety of Gamess-US, Gaussian, Molcas, Molpro, MPQC and (partially) ADF calculation results, including the following: - Molecular orbitals - Surfaces from the electron density, electrostatic potential, NMR shielding density, and other properties. - Surfaces may be displayed in solid, translucent and wire mesh modes. They are can be colorcoded by a separate property. - Contours (colorcoded), Planes colorcoded, Dipole. XYZ axes and the principal axes of the molecule. - Animation of the normal modes corresponding to vibrational frequencies. - Animation of the rotation of geometry, surfaces, contours, planes colorcoded, xyz and the principal axes of the molecule. - Animation of contours, Animation of planes colorcoded. Gabedit can display IR and Raman computed spectra. Gabedit can generate a povray file for geometry (including hydrogen's bond), surfaces (including colorcoded surfaces), contours, planes colorcoded. Gabedit can save picture in BMP, JPEG, PNG, PPM and PS format. Gabedit can generate automatically a series of pictures for animation (vibration, geometry convergence, rotation, contours, planes colorcoded).

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