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<title>NWChem Version 5.0 Release Notes</title>
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<h1>NWChem Version 5.0 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 5.0. 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>Q-HOP in molecular dynamics allows protons to hop from one residue to another
<li>Exact exchange is available for plane wave calculations
<li>Completely and locally renormalized coupled cluster approaches are available in TCE
<li>NWChem has been interfaced with VENUS (from Texas Tech University)
<li>Interface with ScaLAPACK is now available for DFT module
<li>Link up with vendors' optimized BLAS libraries on 64-bit platforms
</ul>
<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
<li>Interface to ScaLAPACK eigensolvers
<li>Improved performance in hessians
<li>Bugs fixed for the SCF part of the metaGGAs
</ul>
<p>
<p>
<h3>MD:</h3>
<ul>
<li>Bug fixes for thermodynamic integration.
<li>Bug fixes related to I/O.
</ul>
<p>
<p>
<h3>NWPW:</h3>
<ul>
<li>PSPW: Pipelined FFT added to PSPW
<li>PSPW: inversion symmetry option added to PSPW
<li>PSPW: PBE0 exchange-correlation functional and Hartree-Fock (xc=pbe0, hf)
<li>PSPW: center of rotation constraint added to PSPW Car-Parrinello
<li>PSPW: prototype pressure calculation added to PSPW Car-Parrinello
<li>BAND: DPLOT capabilities in the Band structure code
<li>BAND: Analytic stresses added to BAND
<li>BAND: Hilbert decomposed FFT added to BAND
<li>PAW: faster generation of .jpp files for faster restarting
<li>PAW: GGA exchange-correlation is now computed in the augmented region
<li>PAW: numerical integration option added to the exchange-correlation augmented region
</ul>
<p>
<p>
<h3>Properties:</h3>
<ul>
<li>Spin-spin coupling can be used for DFT
<li>Spherical basis set fixes for NMR shielding
</ul>
<p>
<p>
<h3>QMMM:</h3>
<ul>
<li>Improved treatment of classical Bq charges
<li>Effective (ESP) charge or frozen density representation for fixed QM region calculations
<li>New multi-region optimization algorithm
<li>Ground and excited state calculations with TCE
</ul>
<p>
<p>
<h3>TCE:</h3>
<ul>
<li> Several variants of active-space CCSDt and EOMCCSDt methods that employ limited set of
triply excited cluster amplitudes defined by active orbitals.
<li> Ground-state non-iterative CC approaches that account for the effect of triply and/or
quadruply excited connected clusters: the perturbative approaches based on the similarity
transformed Hamiltonian: CCSD(2), CCSD(2)_T, CCSDT(2)_Q, the completely and locally
renormalized methods: CR-CCSD(T), LR-CCSD(T), LR-CCSD(TQ)-1.
<li> Excited-state non-iterative corrections due to triples to the EOMCCSD excitation energies:
the completely renormalized EOMCCSD(T) method (CR-EOMCCSD(T)).
<li> Improved DIIS solver.
<li> New form of offset tables used in addressing files with cluster amplitudes, intermediates,
and one- and two-electron integrals.
<li> More efficient storage of 2-electron integrals for CC calculations based on RHF or ROHF references.
<li> Improved scalability and performance of the CCSD and CCSD(T) codes.
MD:
<li> Bug fixes for thermodynamic integration.
<li> Bug fixes related to I/O.
</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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