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Extensible Computational Chemistry Environment
open-in-new
<h2 id="major-features">Major features</h2> <ul><li>Support for building <a href="/facts/Molecular_modelling/bc80hbtm">molecular models</a>.</li> <li>Graphical user interface to a broad range of electronic structure theory types. Supported codes currently include <a href="/facts/NWChem/XBg0VMhy">NWChem</a>, <a href="/facts/GAMESS_(UK)/YHovcjQj">GAMESS (UK)</a>, <a href="/facts/Gaussian_(software)/QGQaJ7ug">Gaussian</a> 03, Gaussian 98, and Amica. Other codes are registered based on user requirements.</li> <li><a href="/facts/Graphical_user_interface/wBlQFWDP">Graphical user interface</a> for <a href="/facts/Basis_set_(chemistry)/rQCPt3yl">basis set</a> selection.</li> <li>Remote submission of calculations to <a href="/facts/UNIX/0pNL2seI">UNIX</a> and <a href="/facts/Linux/9FvCKSTq">Linux</a> <a href="/facts/Workstations/h5tK4hTt">workstations</a>, Linux <a href="/facts/Cluster_(computing)/mT7S1BcX">clusters</a>, and <a href="/facts/Supercomputers/HT9NwGAN">supercomputers</a>. Supported queue management systems include PBS, LSF, NQE/NQS, LoadLeveler and Maui Scheduler.</li> <li>Three-dimensional visualization and graphical display of molecular data properties while jobs are running and after completion. <a href="/facts/Molecular_orbital/0dP30jaa">Molecular orbitals</a> and <a href="/facts/Vibrational_frequency/Y0ovRukI">vibrational frequencies</a> are among the properties displayed.</li> <li>Support for importing results from NWChem, Gaussian 94, Gaussian 98, and Gaussian 03 calculations run outside of the ECCE environment.</li> <li>Extensive web-based help.</li></ul> <h2 id="see-also">See also</h2> <ul><li><a href="/facts/NWChem/XBg0VMhy">NWChem</a></li> <li><a href="/facts/Molden/D3bAa686">Molden</a></li> <li><a href="/facts/Avogadro_(software)/qp4U7WzA">Avogadro (software)</a></li> <li><a href="/facts/Gabedit/rmtGg14k">Gabedit</a></li> <li><a href="/facts/Molekel/hjaIL2by">Molekel</a></li> <li><a href="/facts/PyMol/SbMJ9lPl">PyMol</a></li> <li><a href="/facts/Visual_Molecular_Dynamics/J53Mox6h">VMD</a></li> <li><a href="/facts/Jmol/Ek2m784k">Jmol</a></li> <li><a href="/facts/RasMol/jA273JCz">RasMol</a></li> <li><a href="/facts/Ascalaph_Designer/GJnlfVQq">Ascalaph Designer</a></li></ul> <h2 id="external-links">External links</h2> <ul><li><a href="http://ecce.emsl.pnl.gov/">ECCE homepage</a></li> <li><a href="https://github.com/FriendsofECCE">Git Hub source code</a></li></ul>