gabedit(1) [debian man page]
GABEDIT(1) User Manual 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. 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. gabedit 01/2009 GABEDIT(1)
Check Out this Related Man Page
GAUSSSUM(1) General Commands Manual GAUSSSUM(1) NAME
gausssum - parses the output of a Gaussian, GAMESS or HyperChem job SYNOPSIS
gausssum [filename] DESCRIPTION
gausssum parses the output file of a Gaussian, GAMESS or HyperChem computational chemistry job to extract useful information. It uses gnu- plot(1) to graphically display of the output. GaussSum can do the following: (Gau=Gaussian, GAM=GAMESS, Hyp=HyperChem) o display all lines containing a certain phrase (any) o follow the progress of the SCF convergence (Gau,GAM) o follow the progress of a geometry optimisation (Gau,GAM) o extract molecular orbital information, including contributions of groups of atoms to the molecular orbitals (Gau,GAM) o plot the density of states spectrum (and the partial density of states, in the case of groups of atoms) (Gau,GAM) o plot the crystal orbital overlap population (COOP) spectrum, which gives information on the bonding/anti-bonding nature of an over- lap between atoms/groups (Gau,GAM) o extract information on the UV-Vis transitions (Gau,Hyp), including the change in the charge density of groups of atoms (Gau) o plot the UV-Vis spectrum (Gau,Hyp) and the circular dichroism spectrum (Gau) o automate the creation of electron density difference maps, which visually show the change in charge density associated with a given electronic transition (Gau) o extract information on IR (Gau,GAM) and Raman vibrations (Gau) o plot the IR and Raman spectra, which may be scaled using general or individual scaling factors (Gau) CITATION
If you use GaussSum to obtain results for publication, please cite it as follows: N. M. O'Boyle, A. L. Tenderholt and K. M. Langner. J. Comp. Chem. 2008, 29, 839-845. SEE ALSO
gnuplot(1) /usr/share/doc/gausssum/html/ (or equivalent on your system) AUTHOR
This manual page was written by Jordan Mantha <mantha@ubuntu.com> 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 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. February 15, 2008 GAUSSSUM(1)