gabedit - graphical user interface (GUI) to computational chemistry
gabedit is a graphical user interface (GUI) to computational chemistry
(Ab Initio) packages like: GAMESS-US, Gaussian, Molcas, Molpro, MPQC,
Q-Chem, that can help to generate keywords and options, molecule
specifications and the input sections for even the most advanced
Included is an advanced “Molecule Builder” to rapidly sketch in
molecules and examine them in three dimensions. It can further display
a variety calculation results (molecular orbitals; surfaces from the
electron density, electrostatic potential, NMR shielding density; IR
and Raman computed spectra; ...). Most major molecular file formats are
Exporting of a variety of file formats, like Poyray, BMP, JPEG, PNG,
PPM and PS, is available. Even a series of pictures for animation
(vibration, geometry convergence, rotation, contours, planes color-
coded) can be automatically generated.
There are no command line options to use.
Documentation (manual and tutorials) is available online at the
projects homepage at http://gabedit.sourceforge.net.
Abdul-Rahman Allouche <firstname.lastname@example.org>
Daniel Leidert <email@example.com>
Man-page author for the Debian system.