go to > mpqc(1)

Homepage > Man Pages > Category > General Commands
Homepage > Man Pages > Name > G

gabedit

man page of gabedit

gabedit: graphical user interface (GUI) to computational chemistry packages

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 //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.

                                                                     GABEDIT(1)