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<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
<html xmlns="http://www.w3.org/1999/xhtml">
<head>
<title>IQmol Features</title>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
<meta name="keywords" content="IQmol, Andrew Gilbert, features" />
<link rel="shortcut icon" href="favicon.ico" >
<link href="style.css" rel="stylesheet" type="text/css" />
<script type="text/javascript" src="js/cufon-yui.js"></script>
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#container {
height:100%;
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</style>
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</script>
</head>
<body>
<div id="container">
<!-- H E A D E R -->
<div id="header_sub">
<div id="header_resize">
<div id="header_logo">
<a href="index.html">
<img src="images/logo.png" alt="IQmol" width="170" height="59"/></a>
</div>
<div id="menu">
<ul>
<li class="active"><a href="features.html"><span>Features</span></a></li>
<li><a href="screenshots.html"><span>Screenshots</span></a></li>
<li><a href="downloads.html"><span>Download</span></a></li>
<li><a href="downloads/IQmolUserGuide.pdf"><span>Manual</span></a></li>
</ul>
<div class="clr"></div>
</div>
<div class="clr"></div>
<div class="header_img">
<img src="images/spacer.gif" alt="" height="50"/>
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<!-- E N D H E A D E R -->
<div id="body">
<div class="content">
<!-- C O N T E N T -->
<div class="mainbar">
<div class="article">
<h2><span>New Features in 2.9</span></h2>
<ul class="content_list">
<li> Support for plotting localized orbitals.
<li> Support for excited state densities and orbitals (NTOs, attachment/detachment densities).
<li> Support for Freezing String calculation setup and analysis.
</ul>
</p>
</div> <!-- end article -->
<div class="article">
<h2><span>New Features in 2.8</span></h2>
<ul class="content_list">
<li> Export of POV-Ray scene files
<li> Clipping plane for surfaces
<li> Expanded molecule library
<li> Export of spectra (NMR, IR, energy profiles)
</ul>
</p>
</div> <!-- end article -->
<div class="article">
<h2><span>Other Features</span></h2>
<h3><span>v2.3</span></h2>
<ul class="content_list">
<li> New parser library
<li> Mesh decimation for simplified surfaces
<li> Improved support for QChem 4.2
<li> Support for SCAN job types in QChem
</ul>
</p>
<h3> v2.2 </h3>
<ul class="content_list">
<li> Revamped molecular builder:
<ul class="content_list">
<li> Add atoms, functional groups, EFPs and entire molecules
<li> Extensive and extensible library of molecules and fragments
</ul>
<li> OpenGL shader support:
<ul class="content_list">
<li> Allows greater configurablity of appearance
<li> Users can add their own shaders.
</ul>
<li> ESP plotting from a Distributed Multipole Analysis (from Q-Chem output file)
<li> Animation of molecular surfaces
<li> SGE queue system support for remote submission
</ul>
<h3> v2.1 </h3>
<ul class="content_list">
<li> Remote submission of Q-Chem calculations:
<ul class="content_list">
<li> PBS and Basic server types supported
<li> Configurable submission and job control
<li> All communication occurs over secure SSH channels
<li> Support for multiple servers
</ul>
<li> Support for generating movie files:
<ul class="content_list">
<li> OS X version uses native QuickTime support to generate .mov files
<li> Windows and Linux versions generate multiple
image files that can be combined into a movie
file using third party software of your choice
</ul>
</ul>
<h3> v2.0 </h3>
<ul class="content_list">
<li> Ability to set geometric constraints including bond
lengths bond angle and torsions. Constraints are passed
to the MM minimization routine and also the Q-Chem input file
<li> Plotting of the dipole direction
<li> Molecular information panel which includes:
<ul class="content_list">
<li> Numbers of electrons and atoms
<li> Molecular weight
<li> Point group symmetry
<li> Chemical formula
</ul>
<li> Ability to plot surface properties:
<ul class="content_list">
<li> ESP from atomic charges
<li> Custom property from Cube file data
<li> Customization of color gradient
</ul>
<li> Fast pseudo density surface generation:
<ul class="content_list">
<li> van der Waals surfaces
<li> Promolecule density
<li> Superposition of Ionic Densities (SID)
</ul>
<li> Ability to reorder atoms
<li> New animation engine allows for smooth transition between geometries
</ul>
<h3> v1.0 </h3>
<ul class="content_list">
<li> Free-form builder with integrated molecular mechanics
minimization for structures
<li> Read and write a variety of molecular formats thanks to
the OpenBabel library. These include
<ul class="content_list">
<li> Cartesian coordinates (.xyz)
<li> Formatted checkpoint files (.fchk)
<li> Protein database files (.pdb)
<li> Cube data files (.cube)
<li> Q-Chem input and output files (.inp, .out)
</ul>
<li> SymMol integration allows nearby structures with higher
symmetry to be found
<li> Four model views including CPK, VDW, tubes and
wireframe
<li> Comprehensive Q-Chem input file generator
<li> Visualization of molecular orbitals and densities,
including transparency
<li> Fast surface generation for multiple molecular orbitals
<li> Animations:
<ul class="content_list">
<li> Normal mode vibrations
<li> Optimization pathways (requires Q-Chem output file)
<li> Intrinsic reaction coordinate (IRC) pathways
(requires Q-Chem output file)
</ul>
<li> Hierarchical Model View showing data structures in an
intuitive way and allowing multiple molecules to be viewed
<li> Full-screen mode for demonstration
<li> History view allowing multiple levels of undo
</ul>
</div> <!-- End article-->
</div> <!-- End mainbar -->
<!-- E N D C O N T E N T -->
<!-- S I D E B A R -->
<div class="sidebar">
<div class="gadget">
<img src="images/icon.png" alt="IQmol icon" width="180" height="180" />
</div>
<div class="gadget">
<h2>Navigation</h2>
<ul class="sb_menu">
<li><a href="index.html">Home</a></li>
<li><a href="downloads.html">Download</a></li>
<li><a href="screenshots">Screenshots</a></li>
<li><a href="gallery.html">Gallery</a></li>
<li><a href="downloads/IQmolUserGuide.pdf">User Guide</a></li>
</ul>
</div>
</div> <!-- End Side Bar -->
<div class="clr"></div>
<!-- E N D S I D E B A R -->
</div> <!-- End content -->
</div> <!-- End body-->
<!-- F O O T E R -->
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<div id="footer">
<p class="lf">© Copyright
<a href="https://q-chem.com/about/team/scientists">Andrew Gilbert</a></p>
<p class="rf">Layout
<a href="http://www.coolwebtemplates.net/">Website Templates</a></p>
</div>
</div>
</div> <!-- End container -->
</body>
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