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<title>NWChem Version 4.7 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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<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 4.7 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 4.7. 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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The changes for version 4.7 are listed at the bottom of this file.
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<b><h2>Several new major capabilities are available in NWChem, including a new module.</h2></b>
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<p>
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A completely new QM/MM module that interfaces between classical molecular mechanics and quantum
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mechanical modules is now available in NWChem. The user is referred to the <a href="../doc/user/userpdf.pdf">User
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Manual</a> for more information. </p>
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<h3>Additional major additions to the capabilities include:</h3>
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<ul>
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<li>Properties module expanded with additional NMR properties for both SCF and DFT:
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<ul>
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<li>Hyperfine coupling (Fermi-Contact and Spin-Dipole expectation values)
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<li>Indirect spin-spin coupling
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<li>Shielding now also available for DFT wave functions
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</ul>
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<li>Task property now requires the specification of the theory (scf or dft), making the
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calculation of properties a single task instead of two (task scf; task property)
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<li>Ability to use driver for optimization and transition states search for quantum region
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<li>Self-consistent evaluation of metaGGA energies have been implemented in the DFT module.
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<li>Prototype PBE0 exchange-correlation functional and Hartree-Fock (xc= pbe0, hf) added to PSPW
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</ul>
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<p>Again, for each of these capabilities, the user is referred to the <a href="../doc/user/userpdf.pdf">User Manual</a>
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for more information. </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>CCSD(T):</h3>
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<ul>
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<li>Restart capability, allowing user to start triples without redoing CCSD, has been added
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</ul>
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<p>
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<p>
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<h3>COSMO:</h3>
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<ul>
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<li>Limitations on number of surface charges has been removed
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<li>Spherical basis sets can be used
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</ul>
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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>Self-consistent evaluation of metaGGA energies have been
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implemented in the DFT module.
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</ul>
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<p>
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<p>
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<h3>Geometry:</h3>
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<ul>
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<li>Maximum number of QM atoms increased to 3000.
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</ul>
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<p>
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<p>
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<h3>Integrals:</h3>
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<ul>
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<li>Memory management of integrals has been improved
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</ul>
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<p>
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<p>
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<h3>NBO:</h3>
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<ul>
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<li>The NBO module has been removed from 4.7
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<li>However the NBO interface that produces files digestible by the standalone NBO is still there.
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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>Pseudoptential library: most of the periodic table is now
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included in pspw_default, ??? for PAW
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<li>CPI and TETER formated pseudopotential are now readable in PSPW and BAND
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<li>Hilbert decomposed FFT added to PSPW and PAW
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<li>Numerical stresses added to PSPW, BAND and PAW
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<li>PSPW: sic exchange-correlation functionals (xc = lda-sic, lda-0.4sic, pbe96-sic, pbe96-0.4sic)
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<li>PSPW: projected density of states (DOS)
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<li>PSPW: Velocity and Temperature simulated annealing algorithms in PSPW Car-Parrinello
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<li>PSPW: prototype PBE0 exchange-correlation functional and Hartree-Fock (xc= pbe0, hf)
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<li>PSPW: prototye center of rotation contraint added to PSPW Car-Parrinello
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<li>PSPW: prototye fractional occupation
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<li>BAND: faster lmbfgs minimizer and band-by-band minimizer added
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<li>BAND: Density of states(DOS) and DOS integration
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<li>BAND: Band structure code for plotting band structures including virtual orbital
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<li>PAW: faster conjugate-gradient and lmbfgs minimizers
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<li>PAW: 1d paw basis generator added
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<li>PAW: local pseudopotential added to .jpp files for faster restarting
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<li>PAW: prototype radial grid parallization
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<li><font color="red">BUG FIX:</font> Translation constraint fixed in PSPW and PAW Car-Parrinello
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<li><font color="red">BUG FIX:</font> PBE96 semicore stress (analytitic) fixed 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>All properties can now be calculated with spherical basis sets
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<li>All properties can be calculated with SCF and DFT wave functions
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<li>Task property has changed to Task <theory> property (theory = scf or dft)
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<li>New propeties were added (see new capabilities above)
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<li>Improved linear response for NMR shielding, quick convergence
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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>New interface between classical molecular mechanics and quantum mechanical modules
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<li>Major improvements in handling link atoms
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<li>Ability to use driver for optimization and transition states search for quantum region in QM/MM calculations.
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<li>Ability to fix atoms in the quantum region using classical molecular mechanics module
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<li>Computation of partial numerical hessian and frequencies for the quantum region
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</ul>
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<p>
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<p>
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<h3>TDDFT:</h3>
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<ul>
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<li><font color="red">BUG FIX:</font> wrong use of symmetry in non abelian point groups. Now
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NWChem bails out when TDDFT is run on non abelain point groups.
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<li>Reduced memory requirements
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</ul>
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<p>
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<a href="../release-notes/index.html">Release Notes</a> |
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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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