A.R. Allouche (Open Source)

Gabedit is considered as a GUI or graphical user interface designed for use in computational chemistry software packages such as Q-Chem, MPQC, Molpro, Gaussian, Orca, and Molcas, among others. It offers users with pre- and post-processing functions adapted to these programs, as well as tools that can be used for editing, animating, converting, and analyzing molecule-based systems. It can also display a number of calculation results, which includes support for different types of molecular file formats.

With this application’s Molecule Builder feature, users can not only sketch in molecules but also examine these in three dimension for greater clarity. The molecules may also be animated and exported to various vector graphics and image file formats for sharing or use in presentations. This application can process molecular calculations straight from the compatible program and it can also calculate the properties itself before displaying them. For instance, it calculates for the quantum mechanical electrostatic potentials by making use of the multigrid method.

Some of the molecular properties that can be displayed by Gabedit are the following:
• Electrostatic Potential
• Molecular Orbitals
• Nuclear Magnetic Resonance Shielding Density
• Electron Density

Users can also view an animation of the molecules’ surfaces, geometry, contours, principal axes, planes, and contours. The contours and planes are color-coded to facilitate easier differentiation and better viewing.