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gabedit(1)

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.

AUTHORS

   Abdul-Rahman Allouche <allouchear@users.sourceforge.net>
          Program author.

   Daniel Leidert <daniel.leidert@wgdd.de>
          Man-page author for the Debian system.

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