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<title>NWChem Version 5.1 Release Notes</title>
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<h1>NWChem Version 5.1 Notes</h1>
<p>
<font color="red">NOTE:</font> These release notes are not a substitute for reading the
<a href="../doc/user/userpdf.pdf">User Manual</a>! They are meant to give a
thumbnail sketch of the new capabilities and bug fixes that are available in
NWChem version 5.1. When there is a conflict between the release notes and the
<a href="../doc/user/userpdf.pdf">User Manual</a>, the User Manual takes precedence.
<p>
<b><h2>Several new major capabilities are available in NWChem:</h2></b>
<ul>
<li>New spin-orbit zeroth-order relativistic approximation (ZORA) for Gaussian and plane wave DFT
<li>Constrained DFT (CDFT)
<li>Fermi smearing to model metals in plane wave DFT
<li>Car-Parrinello QM/MM added to plane wave DFT
<li>Coupled-cluster linear response available using both restricted and unrestricted references
<li>Ground-state dynamic polarizabilities at the coupled-cluster singles,
doubles, and triples levels of theory
<li>Second order approximate coupled-cluster model with singles and
doubles (CC2) for excited states in TCE
</ul>
<p>
<p>Listed below are the other major and many minor changes for each module
with significant changes. These descriptions are somewhat terse and more
information is generally available in the <a href="../doc/user/userpdf.pdf">User Manual</a>.</p>
<p>
<p>
<h3>DFT:</h3>
<ul>
<li>New XC functionals
<A HREF="dft_functionals.html">Click for the full list.</A></li>
<li>Spin-free and spin-orbit zeroth-order relativistic approximation (ZORA)
<li>Constrained DFT (CDFT)
</ul>
<p>
<p>
<h3>NWPW:</h3>
<ul>
<li> Fermi smearing added to BAND
<li> Two-component wavefunctions added to BAND
<li> HGH spin-orbit potentials added to BAND
<li> Hilbert decomposed parallel FFT added to BAND
<li> Car-Parrinello QM/MM added to PSPW
<li> Wannier orbital generation now works with non-cubic cells
<li> New parallel decomposition in which both the FFT grid and orbitals are
distributed has been implemented in PSPW
</ul>
<p>
<p>
<h3>Properties:</h3>
<ul>
<li>Coupled-cluster linear response available using both restricted
(RHF/ROHF) and unrestricted (UHF/KS) references
<li>Ground-state dynamic polarizabilities at the CCSD and CCSDT levels of
theory using the linear response formalism
</ul>
<p>
<p>
<h3>TCE:</h3>
<ul>
<li> New variants of 4-index transformation
<li> CC2 - second order approximate coupled-cluster model with singles and doubles (for excited-state calculations)
<li> locally renormalized EOMCCSD approach
<li> Memory efficient version of CR-EOMCCSD(T) formalism
</ul>
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Contact: <a href="mailto:ms3distribution@emsl.pnl.gov">NWChem Support</a><br>
Updated: March 10, 2005
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