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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN"
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<title>NWChem Version 4.6 Release Notes</title>
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<h1>NWChem Version 4.6 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 4.6. 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 4.6 are listed at the bottom of this file.
<p>
<b><h2>Several new major capabilities are available in NWChem, including several new modules. The new modules are:</h2></b>
<ul>
<li>CCSD(T) and CCSD[T] for closed- and open-shell systems with Abelian symmetry
(contributed by Alex Auer, University of Waterloo)</li>
<li>EOM-CCSD, EOM-CCSDT, EOM-CCSDTQ for excitation energies, transition moments, and excited-state dipole moments of closed- and open-shell
systems</li>
<li>CCSD, CCSDT, CCSDTQ for dipole moments of closed- and open-shell
systems</li>
<li>Constraints module that is capable of freezing atom positions and restraining bond
lengths during optimization.</li>
</ul>
For each of these capabilities, 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>van Leeuwen-Baerends potential for DFT and TDDFT</li>
<li>Casida-Salahub asympototic correction for DFT and TDDFT</li>
<li>A new self-contained asymptotic correction for B3LYP DFT and TDDFT</li>
<li>A new density functional TPSS, energy term only</li>
<li>Added the functional HCTH/407+</li>
<li>A new keyword in TCE to allow/suppress the recomputation of the Fock
matrix. This is useful for one-component relativistic CI/CC/MBPT/EOM-CC</li>
<li>Two new I/O algorithms (DRA and GA+EAF) in TCE.</li>
<li>QHOP proton hopping method in MD</li>
<li>Charmm force field (Urey-Bradley)</li>
</ul>
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>
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>
<h3>Basis Sets:</h3>
<ul>
<li><font color="red">BUG FIX:</font> Iodine Stuttgart Large Core ECP to conform to the one published by Bergner et. al. (Mol. Phys. 1993)</li>
<li>Definition of PERMANENT_DEF_DIR, SCRATCH_DEF_DIR NWCHEM_BASIS_LIBRARY_PATH at compile time is gone. These
environmental variables will be ignored. Compilation automatically stops if the NWCHEM_TOP name is longer than 65 chars.</li>
</ul>
<p>
<p>
<h3>BLAS:</h3>
<ul>
<li>Introduce faster dgemm (with more aggressive blocking)</li>
</ul>
<p>
<p>
<h3>CCSD(T):</h3>
<ul>
<li>Improved memory allocation</li>
<li><font color="red">BUG FIX:</font> TOL2E convergence parameter is now properly handled</li>
</ul>
<p>
<p>
<h3>COSMO:</h3>
<ul>
<li><font color="red">BUG FIX:</font> Mass was used for radius in ECP calculations.</li>
</ul>
<p>
<p>
<h3>DFT:</h3>
<ul>
<li>Better handling of exponential underflow speeds up certain platforms.</li>
<li>Implemented GA mirroring to address network latency issues (activated by set dft:xcreplicated t)</li>
<li>Speed improvement by introducing more aggressive screening for basis functions evaluations and grid partitioning weights</li>
<li>Added pstat profiling</li>
<li>In-core coulomb algorithm: improved output</li>
<li>XC grid restructuring for getting fault-tolerance in gradients; added "grid nodisk" keyword for skipping I/O operation for grid
<li>Increased limit for grid size</li>
<li><font color="red">BUG FIX:</font> The final vectors are now printed when requested</li>
<li><font color="red">BUG FIX:</font> Bq atoms with different charges are no longer considered to be different atom types</li>
<li><font color="red">BUG FIX:</font> Fix associated with VWN functional exception</li>
<li><font color="red">BUG FIX:</font> d4d group was causing loss of weights normalization</li>
</ul>
<p>
<p>
<h3>Geometry:</h3>
<ul>
<li><font color="red">BUG FIX:</font> Geometries containing bqs were causing the autosym module to crash</li>
<li><font color="red">BUG FIX:</font> Autosym was not correctly detecting the degeneracy of the moments of inertia</li>
</ul>
<p>
<p>
<h3>Hessian:</h3>
<ul>
<li><font color="red">BUG FIX:</font> Fixes associated with linear dependencies.</li>
<li>CPHF SCF residual error termination is now set to 1d-2 (was 1d-4)</li>
</ul>
<p>
<p>
<h3>Input:</h3>
<ul>
<li>Default memory increased from 200 mb to 400 mb</li>
</ul>
<p>
<p>
<h3>Integrals:</h3>
<ul>
<li>Performances improvements in the McMurchie-Davidson algorithm</li>
<li><font color="red">BUG FIX:</font> Increased limpair value to address "getmem memory overflow" problem</li>
</ul>
<p>
<p>
<h3>MD:</h3>
<ul>
<li> Molecule-based periodic boundary conditions</li>
<li> Revised file formats for frg, sgm and top files</li>
<li> Radius of gyration and diffusion coefficient are optional properties</li>
<li> Reduced memory allocation for work arrays</li>
<li> Prefetching using non-blocking communication</li>
<li> Option to aid in membrane setup</li>
<li> Trajectories recorded in multiple files</li>
<li> Redesign cell-cell list to avoid most common 'lbbl errors'</li>
<li> Multiple parameter databases</li>
<li> Mixed parameter definitions</li>
<li> Improved performance in prepare module for very large systems</li>
</ul>
<p>
<p>
<h3>MP2:</h3>
<ul>
<li>Added scratchdisk keyword to limit disk usage on a per process base</li>
</ul>
<p>
<p>
<h3>NBO:</h3>
<ul>
<li><font color="red">BUG FIX:</font> Title writing turned off since requires risky character to integer conversion that breaks many compilers</li>
<li><font color="red">BUG FIX:</font> Intel compiler 8.0 was crashing on Hollerith characters</li>
</ul>
<p>
<p>
<h3>Numerical gradient:</h3>
<ul>
<li><font color="red">BUG FIX:</font> Atoms list was corrupted when symmetry is on</li>
</ul>
<p>
<p>
<h3>NWPW:</h3>
<ul>
<li>Pseudoptential library: NWCHEM_NWPW_LIBRARY_PATH is gone in a similar fashion to what happened to Gaussian basis
library. Compilation automatically stops if the NWCHEM_TOP name is longer than 65 chars.</li>
<li><font color="red">BUG FIX:</font> ELF generation in pspw_dplot fixed.</li>
<li>Mulliken projection now uses pseudoatomic orbitals</li>
<li>Automatic grid conversion</li>
<li>Preliminary version of HGH pseudopotentials</li>
<li>PSPW: virtual orbital calculations</li>
<li>Car-Parrinello: geometry constraints</li>
<li>BAND: Monkhorst-Pack k-point generation</li>
<li>BAND: LMBFGS minimizer</li>
<li>PAW: free space boundary conditions</li>
<li>Performances improvements in the non-local pseudopotential and orthogonalility calculations</li>
</ul>
<p>
<p>
<h3>Properties:</h3>
<ul>
<li>Ecce support added for NMR properties</li>
</ul>
<p>
<p>
<h3>QMD:</h3>
<ul>
<li>Released restriction on theory type that can be used in the computation.</li>
</ul>
<p>
<p>
<h3>Rtdb:</h3>
<ul>
<li>Added option to store rtdb in memory (-DDB_INMEM). This option creates a dummy .db file, therefore restart will not work.</li>
</ul>
<p>
<p>
<h3>SELCI:</h3>
<ul>
<li>Now runs on 64 bit platforms</li>
</ul>
<p>
<p>
<h3>SCF:</h3>
<ul>
<li><font color="red">BUG FIX:</font> Linear dependency is accounted for in vector projections.</li>
<li><font color="red">BUG FIX:</font> Vectors "lock" was causing hang-ups in certain parallel runs.</li>
<li><font color="red">BUG FIX:</font> Got rid of hard-wired limit of 10,000 basis functions.</li>
</ul>
<p>
<p>
<h3>TDDFT:</h3>
<ul>
<li><font color="red">BUG FIX:</font> Fixed S**2 expectation value when frozen core is used</li>
</ul>
<p>
<p>
<h3>Util:</h3>
<ul>
<li><font color="red">BUG FIX:</font> Made the interface to LSF to estimate wall-time remaining more fault-tolerant</li>
<li>I/O on system with inhomogeneous disk sizes is made more robust</li>
</ul>
<p>
<p>
<h3>New Platform added:</h3>
<ul>
<li>Mac OSX 10.3 with GNU (gcc and g77 3.4) and IBM (xlf) compilers</li>
<li>Cray X1</li>
<li>Opteron Linux with GNU, Portland Group and PathScale compilers.</li>
<li>Linux ppc64 with IBM compilers</li>
<li>INTERIX platform using the Windows Services For Unix (http://www.microsoft.com/windows/sfu/default.asp)</li>
</ul>
<p>
<p>
<h3>New compiler support:</h3>
<ul>
<li>Intel fortran compiler version 8.0 for IA32 and IA64</li>
<li>Use of g77 version 3.3 (3.3.1, 3.3.2 and 3.3.3) is supported, but not recommended. We had to put in place version fix for this
compiler (e.g. http://gcc.gnu.org/bugzilla/show_bug.cgi?id=13037) g77 3.1.x 3.2.x and 3.4 are known to work</li>
</ul>
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Updated: March 8, 2005
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