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.