[Debichem-commits] r1089 - /unstable/gausssum/debian/gausssum.1

[dleidert-guest at users.alioth.debian.org]

Author: dleidert-guest
Date: Fri Feb 15 08:27:52 2008
New Revision: 1089

URL: http://svn.debian.org/wsvn/debichem/?sc=1&rev=1089
Log:
* debian/gausssum.1: Updated/improved.


Modified:
    unstable/gausssum/debian/gausssum.1

Modified: unstable/gausssum/debian/gausssum.1
URL: http://svn.debian.org/wsvn/debichem/unstable/gausssum/debian/gausssum.1?rev=1089&op=diff
==============================================================================
--- unstable/gausssum/debian/gausssum.1 (original)
+++ unstable/gausssum/debian/gausssum.1 Fri Feb 15 08:27:52 2008
@@ -1,42 +1,56 @@
-.TH GAUSSSUM 1 "January 17, 2006"  
+.TH "GAUSSSUM" "1" "February 15, 2008"  
 .SH NAME
-gausssum \- parses the output of a Gaussian, GAMESS, or HyperChem job.
+gausssum \- parses the output of a Gaussian, GAMESS or HyperChem job
 .SH SYNOPSIS
-\fBgausssum\fR [filename]
+.B gausssum
+.RI [ filename ]
 .SH DESCRIPTION
-GaussSum parses the output file of a Gaussian, GAMESS, or HyperChem computational chemistry job to extract useful information. It uses GNUPlot to graphically display of the output. GaussSum can do the following: (Gau=Gaussian, GAM=GAMESS, Hyp=HyperChem)
-.PP
-\- display all lines containing a certain phrase (any)
-.PP
-\- follow the progress of the SCF convergence (Gau,GAM)
-.PP
-\- follow the progress of a geometry optimisation (Gau,GAM)
-.PP
-\- extract molecular orbital information, including contributions of groups of atoms to the molecular orbitals (Gau,GAM)
-.PP
-\- plot the density of states spectrum (and the partial density of states, in the case of groups of atoms) (Gau,GAM)
-.PP
-\- plot the crystal orbital overlap population (COOP) spectrum, which gives information on the bonding/anti\-bonding nature of an overlap between atoms/groups (Gau,GAM)
-.PP
-\- extract information on the UV\-Vis transitions (Gau,Hyp), including the change in the charge density of groups of atoms (Gau)
-.PP
-\- plot the UV\-Vis spectrum (Gau,Hyp) and the circular dichroism spectrum (Gau)
-.PP
-\- automate the creation of electron density difference maps, which visually show the change in charge density associated with a given electronic transition (Gau)
-.PP
-\- extract information on IR (Gau,GAM) and Raman vibrations (Gau)
-.PP
-\- plot the IR and Raman spectra, which may be scaled using general or individual scaling factors (Gau)
+.B gausssum
+parses the output file of a Gaussian, GAMESS or HyperChem computational
+chemistry job to extract useful information. It uses
+.BR gnuplot (1)
+to graphically display of the output. GaussSum can do the
+following: (Gau=Gaussian, GAM=GAMESS, Hyp=HyperChem)
+.IP \(bu
+display all lines containing a certain phrase (any)
+.IP \(bu
+follow the progress of the SCF convergence (Gau,GAM)
+.IP \(bu
+follow the progress of a geometry optimisation (Gau,GAM)
+.IP \(bu
+extract molecular orbital information, including contributions of groups
+of atoms to the molecular orbitals (Gau,GAM)
+.IP \(bu
+plot the density of states spectrum (and the partial density of states, in
+the case of groups of atoms) (Gau,GAM)
+.IP \(bu
+plot the crystal orbital overlap population (COOP) spectrum, which gives
+information on the bonding/anti\-bonding nature of an overlap between
+atoms/groups (Gau,GAM)
+.IP \(bu
+extract information on the UV\-Vis transitions (Gau,Hyp), including the
+change in the charge density of groups of atoms (Gau)
+.IP \(bu
+plot the UV\-Vis spectrum (Gau,Hyp) and the circular dichroism spectrum (Gau)
+.IP \(bu
+automate the creation of electron density difference maps, which visually
+show the change in charge density associated with a given electronic
+transition (Gau)
+.IP \(bu
+extract information on IR (Gau,GAM) and Raman vibrations (Gau)
+.IP \(bu
+plot the IR and Raman spectra, which may be scaled using general or individual
+scaling factors (Gau)
 .SH "SEE ALSO"
-gnuplot (1).
+.BR gnuplot (1)
 .PP
 \fI/usr/share/doc/gausssum/html/\fR (or equivalent on your system)
 .SH AUTHOR
-This manual page was written by Jordan Mantha mantha at ubuntu.com for
-the Debian system (but may be used by others). Permission is
+This manual page was written by \fBJordan Mantha\fR <\&mantha at 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.
 .PP
 On Debian systems, the complete text of the GNU General Public
-License can be found in /usr/share/common\-licenses/GPL.
+License can be found in \fI/usr/share/common\-licenses/GPL\fR.