1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
|
<?xml version='1.0' encoding='UTF-8'?>
<?xml-stylesheet type="text/xsl"
href="http://docbook.sourceforge.net/release/xsl/current/manpages/docbook.xsl"?>
<!DOCTYPE refentry PUBLIC "-//OASIS//DTD DocBook XML V4.4//EN"
"http://www.oasis-open.org/docbook/xml/4.4/docbookx.dtd" [
<!ENTITY dhfirstname "Daniel">
<!ENTITY dhsurname "Leidert">
<!ENTITY dhusername "Daniel Leidert">
<!ENTITY dhemail "daniel.leidert@wgdd.de">
<!ENTITY dhsection "1">
<!ENTITY dhtitle "User Manual">
<!ENTITY dhucpackage "GABEDIT">
<!ENTITY dhpackage "gabedit">
]>
<refentry>
<refentryinfo>
<title>&dhtitle;</title>
<productname>&dhpackage;</productname>
<authorgroup>
<author>
<firstname>Abdul-Rahman</firstname>
<surname>Allouche</surname>
<contrib>Program author.</contrib>
<address>
<email>allouchear@users.sourceforge.net</email>
</address>
</author>
<author>
<firstname>&dhfirstname;</firstname>
<surname>&dhsurname;</surname>
<contrib>Man-page author for the Debian system.</contrib>
<address>
<email>&dhemail;</email>
</address>
</author>
</authorgroup>
<copyright>
<year>2004</year>
<year>2005</year>
<year>2006</year>
<year>2007</year>
<year>2008</year>
<holder>&dhusername;</holder>
</copyright>
<legalnotice>
<para>This manual page was written for the Debian system (but may be used by others).</para>
<para>Permission is granted to copy, distribute and/or modify this document under the terms of the GNU General Public License, Version 2 or (at your option) any later version published by the Free Software Foundation.</para>
<para>On Debian systems, the complete text of the GNU General Public License can be found in <filename>/usr/share/common-licenses/GPL</filename>.</para>
</legalnotice>
</refentryinfo>
<refmeta>
<refentrytitle>&dhucpackage;</refentrytitle>
<manvolnum>&dhsection;</manvolnum>
</refmeta>
<refnamediv>
<refname>&dhpackage;</refname>
<refpurpose>graphical user interface (<acronym>GUI</acronym>) to computational chemistry packages</refpurpose>
</refnamediv>
<refsynopsisdiv>
<cmdsynopsis>
<command>&dhpackage;</command>
<arg choice="opt"><replaceable>filename</replaceable></arg>
</cmdsynopsis>
</refsynopsisdiv>
<refsect1 id="gabedit_description">
<title>DESCRIPTION</title>
<para><command>&dhpackage;</command> is a graphical user interface (<acronym>GUI</acronym>) to computational chemistry (Ab Initio) packages like: <simplelist type="inline">
<member><application>GAMESS-US</application></member>
<member><application>Gaussian</application></member>
<member><application>Molcas</application></member>
<member><application>Molpro</application></member>
<member><application>MPQC</application></member>
<member><application>Q-Chem</application></member>
</simplelist>, that can help to generate keywords and options, molecule specifications and the input sections for even the most advanced calculation types.</para>
<para>Included is an advanced <quote>Molecule Builder</quote> 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.</para>
<para>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.</para>
</refsect1>
<refsect1 id="gabedit_options">
<title>OPTIONS</title>
<para>There are no command line options to use.</para>
</refsect1>
<refsect1 id="gabedit_see_also">
<title>SEE ALSO</title>
<!-- In alpabetical order. -->
<para><citerefentry>
<refentrytitle>mpqc</refentrytitle>
<manvolnum>1</manvolnum>
</citerefentry>
</para>
<para>Documentation (manual and tutorials) is available online at the projects homepage at <ulink url="http://gabedit.sourceforge.net"/>.</para>
</refsect1>
</refentry>
|
