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<title>NWChem Version 4.0 Release Notes</title>
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<h1>NWChem Version 4.0 Notes</h1>
<p>
<font color="red">NOTE:</font> These release notes are not a
substitute for reading the
<a href="../doc/user/index.html">
User Manual</a>! They are meant to give
a thumbnail sketch of the new capabilities and bug fixes that
are available in NWChem Version 4.0. When there is a conflict
between the release notes and the
<a href="../doc/user/index.html">
User Manual</a>, the
<a href="../doc/user/index.html">
User Manual</a> takes precedence.
<p>
The changes for <a href="#401">version 4.0.1</a> are listed at the bottom of this file.
<p>
The <font color="red">TITLE</font> directive is no longer backward compatible.
The syntax is
<pre>
title "string title"
</pre>
<p>
Several new major capabilities are available in NWChem, including several
new modules. The new modules are:
<ul>
<li> ONIOM - ONIOM hybrid mthod of Morokuma and co-workers,</li>
<li> COSMO - the continuum solvation 'Conductor-Like Screening' Model
of A. Klamt and G. Schuurmann to describe dielectric screening effects in
solvents,</li>
<li> NBO - Natural Bond Orbital analysis is now available inside NWChem (not
just the interface which was in the previous versions),</li>
<li> SODFT - Spin-orbit density functional theory, and</li>
<li> MD - While this is not a new capability, the MD module has been rewritten
to allow for new force fields to be incorporated in a modular fashion.</li>
</ul>
For each of these capabilities, the user is referred to the
<a href="../doc/user/index.html">
User Manual</a> for more information.
<p>
Additional major additions to the capabilities include:
<ul>
<li> The Douglas-Kroll(-Hess) approach is implemented. It can be used at
all levels of theory. Gradients have been implemented allowing geometry
optimizations and frequency calculations using the Douglas-Kroll
Hamiltonian,</li>
<li> Inclusion of code to evaluate relativistic integrals based on Dyall's
modified Dirac (DmD) equation. A one-electron approximation very similar
to the Douglas-Kroll-Hess approach has been implemented with gradients.
Two-electron scalar relativistic corrections have been implemented for
energies only,</li>
<li> Vibrational analysis now allows different masses to be used for a
previously calculated hessian - see VIB description,</li>
<li> Input files to standard graphics packages such as RasMol or XMol can
be generated to animate vibrational modes - see VIB description, and</li>
<li> Several new DFT functionals have been added:
<ul>
<li> Exchange-Correlation PBE0, HCTH402 and Becke1997GGA-1 functionals</li>
</ul></li>
</ul>
Again, for each of these capabilities, the user is referred to the
<a href="../doc/user/index.html">
User Manual</a> for more information.
<p>
A major bug in version 3.3.1 that has been fixed in version 4.0:
<ul>
<li>A bug was found in the distribution of multidimensional Global Array's.
This bug created uneven distributions of array elements (i.e. some nodes
got many elements and some nodes got a few elements), and this had a
significant impact on the parallel performance through-out the code.
Note: the final calculated results were correct, the performance was not
as good as could be expected.</li>
</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/index.html">
User Manual</a>.
<p>
<b>Top level directives:</b>
<ul>
<li> The TITLE directive has different syntax. This change is incompatible
with previous versions of the directive so the user will need to change
the TITLE directive in any current input files.</li>
<li> The CONTINUE directive is no longer supported.</li>
<li> Addition of RELATIVISTIC directive to control evaluation of relativistic
integrals.</li>
<li> The default memory has been increased on most workstations.</li>
<li><font color="red">BUG FIX:</font> Task shell is now working under Linux.</li>
<li><font color="red">BUG FIX:</font> The words start and restart in the TITLE directive no longer cause
problems.</li>
<li><font color="red">BUG FIX:</font> Linux versions no longer give negative time information.</li>
</ul>
<p>
<b>Initial orbital Guess:</b>
<ul>
<li><font color="red">BUG FIX:</font> Projection from a smaller basis set to a larger basis set now
works for open shells.</li>
</ul>
<p>
<b>Basis Sets:</b>
<ul>
<li>Basis set library has been updated to include all new basis sets at the
<a href="http://www.emsl.pnl.gov/forms/basisform.html">
EMSL Gaussian Basis Set Order Form page of David Feller</a></li>
<li> Relativistic contractions of the cc-pvnz, n = 2--5, basis sets for the
Douglas-Kroll and DmD approximations.</li>
<li> Dyall double-zeta basis sets for the 4p, 5p and 6p elements added</li>
<li><font color="red">BUG FIX:</font> Some of the basis sets were corrected:
<ul>
<li> Basis Set "Ag_Hay-Wadt_VDZ_(n+1)_ECP", correction coefficient in first
s-contraction</li>
<li> Basis Set "Ag_LANL2DZ_ECP", correction coefficient in first s-contraction</li>
<li> Complete Basis Set Family "CRENBS_ECP", complete revision of all basis
sets</li>
<li> ECP "Ce_SBKJC_VDZ_ECP", correction switched integer powers for d-f
component</li>
</ul>
</ul>
<p>
<b>Geometry:</b>
<ul>
<li>Inclusion of a finite Gaussian nuclear charge distribution.</li>
<li>Inclusion of velocities for QMD and PSPW.</li>
<li>More redundant internals are allowed.</li>
<li>Allow linear angles.</li>
<li>Mixed Cartesians in zmatrix input is more robust.</li>
<li><font color="red">BUG FIX:</font> D<sub>5H</sub> classification is now
correct.</li>
<li><font color="red">BUG FIX:</font> C<sub>5H</sub> operations are recognized.</li>
</ul>
<p>
<b>DFT:</b>
<ul>
<li> New functionals: PBE0, HCTH402 and Becke1997GGA-1</li>
<li> Self-interaction corrections.</li>
<li> Lebedev + Mura grids are now the default.</li>
<li> XC fitting can now use sphericals.</li>
<li><font color="red">BUG FIX:</font> Code correctly executes when the number of iterations is 0.</li>
</ul>
<p>
<b>SCF:</b>
<ul>
<li><font color="red">CHANGE:</font> New line search for optimizing the wavefunction. Does not
abort when the number of steps is exhausted. </li>
</ul>
<p>
<b>Driver:</b>
<ul>
<li><font color="red">BUG FIX:</font> Added code to avoid accidental degeneracies in the Hessian.</li>
</ul>
<p>
<b>Properties:</b>
<ul>
<li>Note that spherical functions do not work yet with properties.</li>
<li> The user is now allowed to choose the point of expansion for dipole,
quadrupole, and octupole. See CENTER directive.</li>
<li> The center for expansion for dipole, quadrupole and octupole has changed
from the center of mass to the center of charge. This behavior can be
changed by using the CENTER directive.</li>
<li> Relativistic corrections to multipole integrals in the Dyall-modified-Dirac
approach have been added.</li>
<li> <font color="red">Performance fix:</font> GIAO convergence has been improved.</li>
<li><font color="red">BUG FIX:</font> Several parallel bugs that caused calculations to fail have
been fixed.</li>
<li><font color="red">BUG FIX:</font> GIAO code now recognizes when an unsupported wavefunction is
trying to be used with GIAO.</li>
</ul>
<p>
<b>MP2:</b>
<ul>
<li><font color="red">BUG FIX:</font> RIMP2 now has more rigorous error handling.</li>
</ul>
<p>
<b>Hessian and Frequencies:</b>
<ul>
<li> New VIB input group to allow for hessian reuse.</li>
</ul>
<p>
<p>
<b>Prepare:</b>
<ul>
<li> PREPARE module can not be used on WIN32 platforms because of problems with
the Global Array tools.</li>
<li> Change in parameter file format. Do not use new files with previous
versions of NWChem.</li>
<li> Z-matrix rules to assign coordinates of missing atoms.</li>
<li> Charge separation data from parameter files.</li>
<li> Improved performance for large systems.</li>
<li> Optional hydrogen build.</li>
<li> User defined default HIS protonation state defined in .nwchemrc.</li>
<li> Enhanced options for solute alignment, centering, translation, repeat,
solvent removal, pmf definitions.</li>
<li> Automatic counter ion positioning.</li>
<li> Option to read old format restart files.</li>
<li> Option to write xyz and pov formats.</li>
</ul>
<p>
<b>MD:</b>
<ul>
<li> Redesigned MD module.</li>
<li> Load balancing takes the cost of I/O into account.</li>
<li> New, single trajectory format.</li>
<li> Potential of mean force calculations.</li>
<li> Improved communication by data packing.</li>
<li> Calculation history on restart file.</li>
<li> Single point energy calculation prints out solute non-bonded energies,
analytic and numerical forces.</li>
<li> Positional atom constraints.</li>
<li> Profiling information.</li>
<li> Anisotropic pressure scaling implemented.</li>
<li> Browne-Clark leap frog integration implemented (guided MD).</li>
<li> Option to center in selected dimension only.</li>
<li> Option to exclude pressure scaling in z-dimension.</li>
<li> On-the-fly analysis removed.</li>
<li><font color="red">BUG FIX:</font> Modified sub-box redistribution to prevent 'lbbl increase' errors.</li>
<li><font color="red">BUG FIX:</font> The .nwchemrc file now allows for extraneous white spaces.</li>
<li><font color="red">KNOWN BUG:</font> Free energy calculations can not be performed with
polarizable force fields.</li>
</ul>
<p>
<b>Analysis:</b>
<ul>
<li> ANALYSIS module can not be used on WIN32 platforms because of problems with
the Global Array tools.</li>
<li> Essential dynamics analysis.</li>
<li> Structural analysis: internal degrees of freedom, RMS deviations, atom
and charge distributions, atomic distances.</li>
<li> Protein structural analysis: Ramachandran and back-bone hydrogen bonds.</li>
<li> Electrostatic potential trajectory generation, including periodic
boundary conditions.</li>
<li> Output trajectories in pov format with rendering and color options.</li>
<li> Option to read old format trajectory files.</li>
</ul>
<p>
<b>Integral changes:</b>
<ul>
<li> Douglas-Kroll(-Hess) integral routines have been added.</li>
<li> Relativistic one- and two-electron integral routines for the DmD approach
have been added.</li>
<li> General contraction and multipassing have been implemented for the
Mc-Murchie-Davidson 2e integrals.</li>
<li> Spin-orbit integrals for SODFT enabled.</li>
<li> Effective charge potential for COSMO added.</li>
</ul>
<p>
<b>Dplot:</b>
<ul>
<li> Gaussian cube file can now be output.</li>
<li> Format for InsightII is compatible with version 97.0.</li>
<li> Spherical functions can be plotted for MOs and density.</li>
</ul>
<p>
<b>Tests, manuals and misc script changes:</b>
<ul>
<li>Updated User's Manual to reflect new and modified functionality in NWChem.</li>
<li>QA tests have been updated to reflect the new functionality and the
TITLE change.</li>
<li> Updated the example directory.</li>
<li> INSTALL instructions have been rewritten to be more user friendly.</li>
<li> Updates in the contrib directory to reflect more recent machines and
capabilities, especially the Python capability.</li>
</ul>
<p>
<b>Installation availability:</b>
<p>
The current tested platforms and O/S versions are:
<ul>
<li> IBM SP with P2SC nodes, AIX 4.3.2, and PSSP 3.1</li>
<li> IBM SP with silver nodes (SMP nodes with two 604e processors), AIX
4.3.2, and PSSP 3.1</li>
<li> IBM SP with Power 3 nodes (SMP nodes with four processors), AIX 4.3.2
and PSSP 3.1</li>
<li> IBM RS6000 workstation, AIX 4.1 and 4.3</li>
<li> Cray T3E, 2.0.4.61 UNICOSMK</li>
<li> SGI R8000/10000/12000 IRIX 6.5</li>
<li> SUN workstations Solaris 5.6</li>
<li> Compaq DEC alpha workstion (600 MHz EV6), Tru64 V4.0 and V5.0,
DEC C V5.8-009, Digital Fortran V5.2</li>
<li> Linux with Intel x86 cpus. Since there are at least 8 popular
distributions of the Linux operating system and numerous others in
existence, including downloading everything and building your own Linux OS,
it is impossible to test all possible versions of Linux with NWChem.
NWChem Release 4.0 has been tested on, RedHat 6.0 and 6.2, Debian 2.2.1,
Suse 6.4, TurboLinux 6.04, Mandrake based on RedHat 6.0, FreeBSD 4.1.4,
and RedHat 6.0 for the Power PC Macintosh. These all use the EGCS
compilers at different levels. However, the Portland Group Compiler has
been tested in a less robust manner.</li>
<li> Linux with Alpha cpus has been tested with RedHat 6.1 and 6.2.
Usage of the Compaq Fortran and C compilers is necessary for compiling.</li>
<li> HP 9000/800 workstations with HPUX B.11.00. f90 must be used for
compilation.</li>
<li> Intel x86 with Windows 98 and NT has been tested with Compaq Visual Fortran
6.0 and 6.1 with WMPI 1.3 or NT-Mpich.</li>
</ul>
<p>
<a name="401"></a>
<h3>Changes for NWChem 4.0 to 4.0.1</h3>
<p>
<ul>
<li> Fix for PeIGS so cross-compiling works on SP systems.</li>
<li> PSPW now works on HP</li>
<li> Fix for PSPW simulations of charged system</li>
<li> Level shift is now excluded from DFT unoccupied orbital energies</li>
<li> Fix for reading cartesian hessian from a previous frequency calculation
when run in parallel</li>
<li> QM MD restarts no longer fail under MPI</li>
<li> MD restart files are no longer overwritten</li>
<li> DNA and RNA fragments were missing some ring closure bonds.</li>
<li> In the prepare module, the distance restraint definition is fixed.</li>
<li> In the MD module, some printing has been removed when performing
distance restraints.</li>
<li> Order of variables for the LINK card in the PDB file is now correct</li>
<li> COSMO gradients are now always calculated numerically.</li>
<li> UDFT calculations with COSMO behave better.</li>
<li> NWChem now dies gracefully when COSMO is run with either spherical
basis functions or with ECPs.</li>
<li> Documentation has been updated based on the above changes.</li>
</ul>
<p>
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Contact: <a href="mailto:ms3distribution@emsl.pnl.gov">NWChem Support</a><br>
Updated: March 8, 2005
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