gabedit

Langue: en

Autres versions - même langue

Version: 02/15/2008 (ubuntu - 07/07/09)

Section: 1 (Commandes utilisateur)

Sommaire

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.
Copyright © 2004-2008 Daniel Leidert

This manual page was written for the Debian system (but may be used by others).

Permission is granted to copy, distribute and/or modify this document under the terms of the GNU General Public License, Version 2 or (at your option) any later version published by the Free Software Foundation.

On Debian systems, the complete text of the GNU General Public License can be found in /usr/share/common-licenses/GPL.