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<title>NWChem Version 5.0 Release Notes</title>
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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 5.0 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 5.0. 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>Q-HOP in molecular dynamics allows protons to hop from one residue to another
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<li>Exact exchange is available for plane wave calculations
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<li>Completely and locally renormalized coupled cluster approaches are available in TCE
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<li>NWChem has been interfaced with VENUS (from Texas Tech University)
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<li>Interface with ScaLAPACK is now available for DFT module
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<li>Link up with vendors' optimized BLAS libraries on 64-bit platforms
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</ul>
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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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<li>Interface to ScaLAPACK eigensolvers
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<li>Improved performance in hessians
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<li>Bugs fixed for the SCF part of the metaGGAs
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</ul>
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<p>
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<p>
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<h3>MD:</h3>
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<ul>
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<li>Bug fixes for thermodynamic integration.
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<li>Bug fixes related to I/O.
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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>PSPW: Pipelined FFT added to PSPW
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<li>PSPW: inversion symmetry option added to PSPW
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<li>PSPW: PBE0 exchange-correlation functional and Hartree-Fock (xc=pbe0, hf)
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<li>PSPW: center of rotation constraint added to PSPW Car-Parrinello
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<li>PSPW: prototype pressure calculation added to PSPW Car-Parrinello
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<li>BAND: DPLOT capabilities in the Band structure code
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<li>BAND: Analytic stresses added to BAND
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<li>BAND: Hilbert decomposed FFT added to BAND
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<li>PAW: faster generation of .jpp files for faster restarting
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<li>PAW: GGA exchange-correlation is now computed in the augmented region
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<li>PAW: numerical integration option added to the exchange-correlation augmented region
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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>Spin-spin coupling can be used for DFT
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<li>Spherical basis set fixes for NMR shielding
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</ul>
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<p>
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<p>
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<h3>QMMM:</h3>
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<ul>
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<li>Improved treatment of classical Bq charges
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<li>Effective (ESP) charge or frozen density representation for fixed QM region calculations
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<li>New multi-region optimization algorithm
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<li>Ground and excited state calculations with TCE
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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> Several variants of active-space CCSDt and EOMCCSDt methods that employ limited set of
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triply excited cluster amplitudes defined by active orbitals.
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<li> Ground-state non-iterative CC approaches that account for the effect of triply and/or
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quadruply excited connected clusters: the perturbative approaches based on the similarity
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transformed Hamiltonian: CCSD(2), CCSD(2)_T, CCSDT(2)_Q, the completely and locally
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renormalized methods: CR-CCSD(T), LR-CCSD(T), LR-CCSD(TQ)-1.
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<li> Excited-state non-iterative corrections due to triples to the EOMCCSD excitation energies:
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the completely renormalized EOMCCSD(T) method (CR-EOMCCSD(T)).
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<li> Improved DIIS solver.
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<li> New form of offset tables used in addressing files with cluster amplitudes, intermediates,
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and one- and two-electron integrals.
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<li> More efficient storage of 2-electron integrals for CC calculations based on RHF or ROHF references.
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<li> Improved scalability and performance of the CCSD and CCSD(T) codes.
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MD:
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<li> Bug fixes for thermodynamic integration.
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<li> Bug fixes related to I/O.
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</ul>
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<p>
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<hr>
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<a href="../nwchem_main.html">NWChem</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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<a href="../support/known_bugs.html">Known Bugs</a> |
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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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