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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN"
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<title>NWChem Version 4.7 Release Notes</title>
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<h1>NWChem Version 4.7 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 4.7. 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>
The changes for version 4.7 are listed at the bottom of this file.
<b><h2>Several new major capabilities are available in NWChem, including a new module.</h2></b>
<p>
A completely new QM/MM module that interfaces between classical molecular mechanics and quantum
mechanical modules is now available in NWChem. The user is referred to the <a href="../doc/user/userpdf.pdf">User
Manual</a> for more information. </p>
<h3>Additional major additions to the capabilities include:</h3>
<ul>
<li>Properties module expanded with additional NMR properties for both SCF and DFT:
<ul>
<li>Hyperfine coupling (Fermi-Contact and Spin-Dipole expectation values)
<li>Indirect spin-spin coupling
<li>Shielding now also available for DFT wave functions
</ul>
<li>Task property now requires the specification of the theory (scf or dft), making the
calculation of properties a single task instead of two (task scf; task property)
<li>Ability to use driver for optimization and transition states search for quantum region
<li>Self-consistent evaluation of metaGGA energies have been implemented in the DFT module.
<li>Prototype PBE0 exchange-correlation functional and Hartree-Fock (xc= pbe0, hf) added to PSPW
</ul>
<p>Again, for each of these capabilities, the user is referred to the <a href="../doc/user/userpdf.pdf">User Manual</a>
for more information. </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>CCSD(T):</h3>
<ul>
<li>Restart capability, allowing user to start triples without redoing CCSD, has been added
</ul>
<p>
<p>
<h3>COSMO:</h3>
<ul>
<li>Limitations on number of surface charges has been removed
<li>Spherical basis sets can be used
</ul>
<p>
<p>
<h3>DFT:</h3>
<ul>
<li>Self-consistent evaluation of metaGGA energies have been
implemented in the DFT module.
</ul>
<p>
<p>
<h3>Geometry:</h3>
<ul>
<li>Maximum number of QM atoms increased to 3000.
</ul>
<p>
<p>
<h3>Integrals:</h3>
<ul>
<li>Memory management of integrals has been improved
</ul>
<p>
<p>
<h3>NBO:</h3>
<ul>
<li>The NBO module has been removed from 4.7
<li>However the NBO interface that produces files digestible by the standalone NBO is still there.
</ul>
<p>
<p>
<h3>NWPW:</h3>
<ul>
<li>Pseudoptential library: most of the periodic table is now
included in pspw_default, ??? for PAW
<li>CPI and TETER formated pseudopotential are now readable in PSPW and BAND
<li>Hilbert decomposed FFT added to PSPW and PAW
<li>Numerical stresses added to PSPW, BAND and PAW
<li>PSPW: sic exchange-correlation functionals (xc = lda-sic, lda-0.4sic, pbe96-sic, pbe96-0.4sic)
<li>PSPW: projected density of states (DOS)
<li>PSPW: Velocity and Temperature simulated annealing algorithms in PSPW Car-Parrinello
<li>PSPW: prototype PBE0 exchange-correlation functional and Hartree-Fock (xc= pbe0, hf)
<li>PSPW: prototye center of rotation contraint added to PSPW Car-Parrinello
<li>PSPW: prototye fractional occupation
<li>BAND: faster lmbfgs minimizer and band-by-band minimizer added
<li>BAND: Density of states(DOS) and DOS integration
<li>BAND: Band structure code for plotting band structures including virtual orbital
<li>PAW: faster conjugate-gradient and lmbfgs minimizers
<li>PAW: 1d paw basis generator added
<li>PAW: local pseudopotential added to .jpp files for faster restarting
<li>PAW: prototype radial grid parallization
<li><font color="red">BUG FIX:</font> Translation constraint fixed in PSPW and PAW Car-Parrinello
<li><font color="red">BUG FIX:</font> PBE96 semicore stress (analytitic) fixed in PSPW
</ul>
<p>
<p>
<h3>Properties:</h3>
<ul>
<li>All properties can now be calculated with spherical basis sets
<li>All properties can be calculated with SCF and DFT wave functions
<li>Task property has changed to Task <theory> property (theory = scf or dft)
<li>New propeties were added (see new capabilities above)
<li>Improved linear response for NMR shielding, quick convergence
</ul>
<p>
<p>
<h3>QMMM:</h3>
<ul>
<li>New interface between classical molecular mechanics and quantum mechanical modules
<li>Major improvements in handling link atoms
<li>Ability to use driver for optimization and transition states search for quantum region in QM/MM calculations.
<li>Ability to fix atoms in the quantum region using classical molecular mechanics module
<li>Computation of partial numerical hessian and frequencies for the quantum region
</ul>
<p>
<p>
<h3>TDDFT:</h3>
<ul>
<li><font color="red">BUG FIX:</font> wrong use of symmetry in non abelian point groups. Now
NWChem bails out when TDDFT is run on non abelain point groups.
<li>Reduced memory requirements
</ul>
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Updated: March 10, 2005
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