Gabedit 2.0.6 Pre review

Gabedit is a Graphical User Interface to Gaussian, Molcas, Molpro and MPQC computational chemistry packages. Gabedit includes grap

License: BSD License File size: 0K Developer: Allouche abdul-Rahman

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Gabedit is a Graphical User Interface to Gaussian, Molcas, Molpro and MPQC computational chemistry packages.

Gabedit includes graphical facilities for generating keywords and options, molecule specifications and ther 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 Gaussian, Molcas, Molpro and MPQC Calculation Setup window which allows you to set up Gaussian, Molcas, Molpro and MPQC jobs in a simple and straightforward manner.

Gabedit includes a text editor for editing Molcas, Molpro, Gaussian and MPQC input files.

Gabedit can graphically display a variety of 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.
Surfaces can be colored 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, surface, dipole, xyz and the principal axes of the molecule.
Animation of contours.
Animation of colorcoded planes.

Gabedit can display IR and Raman computed spectra. Gabedit can generate a povray file for geometry (atoms + bonds, including hydrogen's bond), surfaces (including colorcoded surfaces), contours, colorcoded planes.

Gabedit can save picture in PPM, BMP , (JPEG) and PS format. Gabedit can generate automatically a series of pictures for animation (vibration, geometry convergence, rotation, contours, colorcoded planes).

Requirements:
gtk+ 1.2.7 or higher (but not gtk+2.0).

What's New in This Release:
Bugs were fixed.
This version can create a GAMESS-US input file.
This version can visualize the geometry convergence using a GAMESS-US output file.
This version can read (and animate) the normal modes from a GAMESS-US output file.
This version can read orbitals (including localized) from a GAMESS-US output file.
This version can read charges and dipole from a GAMESS-US output file.
This version can show double and triple bonds.
You can show/hide hydrogen atoms.
You can show symbols and distances in OpenGL window.
You can find and show the cycles of a molecule.
You can Compute Amber types of atoms using the symbols and the bonds types.
You can select and freeze atomic positions during energy minimizations(including the generation of appropriate keywords in the GAMESS and Gaussian input file).
The ability to select and set the ONIOM Layer.