NAME¶
gabedit - graphical user interface (GUI) to computational chemistry packages
SYNOPSIS¶
gabedit [
filename]
DESCRIPTION¶
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 calculation types.
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 supported.
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.
OPTIONS¶
There are no command line options to use.
SEE ALSO¶
mpqc(1)
Documentation (manual and tutorials) is available online at the projects
homepage at
http://gabedit.sourceforge.net.
AUTHORS¶
- Abdul-Rahman Allouche
<allouchear@users.sourceforge.net>
- Program author.
- Daniel Leidert <daniel.leidert@wgdd.de>
- Man-page author for the Debian system.
