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<html>
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<title>NWChem Version 5.1 Release Notes</title>
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<body text="#000000" bgcolor="#FFFFFF" link="blue" alink="blue" vlink="blue">
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<table width="650">
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<tr><td>
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<br>
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<table>
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<td align="left" width="325"><img src="../images/nwchem_logo_dark.gif" border=0 width=200 alt="NWChem - computational chemistry on parallel computers"></td>
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<td align="right" width="325" valign="bottom">
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<a href="../nwchem_main.html">NWChem Home</a> |
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<a href="../disclaimer.html">Security & Privacy</a> |
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<a href="http://www.pnl.gov" target="_blank">PNNL</a>
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<hr>
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<h1>NWChem Version 5.1 Notes</h1>
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<p>
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<font color="red">NOTE:</font> These release notes are not a substitute for reading the
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<a href="../doc/user/userpdf.pdf">User Manual</a>! They are meant to give a
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thumbnail sketch of the new capabilities and bug fixes that are available in
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NWChem version 5.1. When there is a conflict between the release notes and the
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<a href="../doc/user/userpdf.pdf">User Manual</a>, the User Manual takes precedence.
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<p>
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<b><h2>Several new major capabilities are available in NWChem:</h2></b>
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<ul>
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<li>New spin-orbit zeroth-order relativistic approximation (ZORA) for Gaussian and plane wave DFT
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<li>Constrained DFT (CDFT)
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<li>Fermi smearing to model metals in plane wave DFT
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<li>Car-Parrinello QM/MM added to plane wave DFT
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<li>Coupled-cluster linear response available using both restricted and unrestricted references
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<li>Ground-state dynamic polarizabilities at the coupled-cluster singles,
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doubles, and triples levels of theory
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<li>Second order approximate coupled-cluster model with singles and
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doubles (CC2) for excited states in TCE
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</ul>
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<p>
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<p>Listed below are the other major and many minor changes for each module
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with significant changes. These descriptions are somewhat terse and more
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information is generally available in the <a href="../doc/user/userpdf.pdf">User Manual</a>.</p>
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<p>
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<p>
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<h3>DFT:</h3>
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<ul>
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<li>New XC functionals
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<A HREF="dft_functionals.html">Click for the full list.</A></li>
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<li>Spin-free and spin-orbit zeroth-order relativistic approximation (ZORA)
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<li>Constrained DFT (CDFT)
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</ul>
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<p>
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<p>
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<h3>NWPW:</h3>
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<ul>
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<li> Fermi smearing added to BAND
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<li> Two-component wavefunctions added to BAND
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<li> HGH spin-orbit potentials added to BAND
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<li> Hilbert decomposed parallel FFT added to BAND
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<li> Car-Parrinello QM/MM added to PSPW
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<li> Wannier orbital generation now works with non-cubic cells
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<li> New parallel decomposition in which both the FFT grid and orbitals are
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distributed has been implemented in PSPW
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</ul>
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<p>
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<p>
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<h3>Properties:</h3>
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<ul>
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<li>Coupled-cluster linear response available using both restricted
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(RHF/ROHF) and unrestricted (UHF/KS) references
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<li>Ground-state dynamic polarizabilities at the CCSD and CCSDT levels of
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theory using the linear response formalism
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</ul>
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<p>
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<p>
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<h3>TCE:</h3>
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<ul>
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<li> New variants of 4-index transformation
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<li> CC2 - second order approximate coupled-cluster model with singles and doubles (for excited-state calculations)
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<li> locally renormalized EOMCCSD approach
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<li> Memory efficient version of CR-EOMCCSD(T) formalism
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</ul>
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<p>
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<hr>
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<font size="0">
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<center>
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<a href="../nwchem_main.html">NWChem</a> |
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<a href="../capabilities/nwchem_capab.html">Capabilities</a> |
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<a href="../platforms/platforms.html">Platforms</a> |
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<a href="../download.html">Download</a> |
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<a href="../doc/user/index.html">User's Manual</a> |
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<a href="../doc/prog/index.html">Programmer's Manual</a> |
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<a href="../release-notes/index.html">Release Notes</a> |
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<a href="../support/faq/NWChem_FAQ.html">FAQ</a>
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</center>
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<br>
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<center>
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<a href="../support/known_bugs.html">Known Bugs</a> |
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<a href="../support/support.html">Support</a> |
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<a href="../training/training.html">Tutorial</a> |
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<a href="../contributors.html">Contributors</a> |
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<a href="../benchmarks/index.html">Benchmarks</a> |
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<a href="http://www.emsl.pnl.gov/forms/search_nwchem.html">Search</a> |
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<a href="http://www.emsl.pnl.gov/docs/mssg/index.html">Mol Sci. Soft. Group</a> |
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<a href="../citation.html">Citation</a>
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</center>
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</font>
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<hr>
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Contact: <a href="mailto:ms3distribution@emsl.pnl.gov">NWChem Support</a><br>
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Updated: March 10, 2005
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