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<title>NWChem Version 4.1 Release Notes</title>
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<br>
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<table>
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<tr>
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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 4.1 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/index.html">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 4.1. When there is a conflict between the release notes and the
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<a href="../doc/user/index.html">User Manual</a>, the User Manual takes precedence.
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<p>
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Several new major capabilities are available in NWChem, including several new
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modules. The new modules are:
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<ul>
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<li>HESSIAN: This module controls the analytic hessian calculation.</li>
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<li>DIRDYVTST: The DIRect Dynamics for Variational Transition State Theory.</li>
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<li>BAND: Prototype Band structure code.</li>
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</ul>
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For each of these capabilities, the user is referred to the
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<a href="../doc/user/index.html">User Manual</a> for more information.
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<p>
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<b>Additional major additions to the capabilities include:</b>
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<ul>
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<li>The AUTOSYM directive in the GEOMETRY group is now ON by default, except
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for atoms.</li>
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<li>Third order Douglas-Kroll from Kimihiko Hirao's group at the University
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of Tokyo.</li>
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<li>NBO 5.0 is now available.</li>
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<li>A limited memory BFGS minimization has been added to the PSPW code.</li>
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<li>New density functionals, B97-2, HCTC P1/4 and OPTX have been added.</li>
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<li>A robust algorithm of eliminating linear dependence in basis functions
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has been implemented in DFT.</li>
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<li>A new SCF convergence scheme based on fractional occupation numbers has
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<li>been implemented in DFT (with keyword SMEAR).</li>
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<li>Charge density fitting calculations has improved performance.</li>
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<li>Wildcard "*" can be used in basis set, ECP, SO basis set input.</li>
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<li>Input for the PSPW module is more "user-friendly".</li>
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</ul>
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Again, for each of these capabilities, the user is referred to the
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<a href="../doc/user/index.html">User Manual</a> for more information.
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<p>
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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
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<a href="../doc/user/index.html">User Manual.</a>
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<p>
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<font color="red">NOTE:</font> Due to changes in the runtime database structure, RESTART
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will not work on database files generated by NWChem versions 4.1 and older.
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<p>
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<b>Top level directives:</b>
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<ul>
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<li><font color="red">BUG FIX:</font> Problems on some platforms with a title longer than 80
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characters has been fixed.</li>
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<li><font color="red">BUG FIX:</font> TASK SHELL now returns properly for DECOSF.</li>
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</ul>
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<p>
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<b>Initial orbital Guess: </b>
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<ul>
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<li>Maximum number of fragment systems has been increased to 60.</li>
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</ul>
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<p>
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<b>Basis Sets:</b>
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<ul>
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<li>The "*" tag is introduced in the basis set input block to increase the user
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flexibility and ease when creating the basis set input. When a star tag is
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used the code will use the geometry and assign the basis set defined
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at the star tag line to all atoms in the geometry. In addition an "except"
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keyword is introduced. Other new tags possible are bq* and <tag string>*.</li>
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<li>Basis set library file has been split into one file per basis set to allow
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for easier access. These files are located in the directory "libraries".</li>
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<li>Blanks (spaces) in basis set names have been replaced by underscores.</li>
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<li><font color="red">BUG FIX:</font> An error in Ne DGauss_A1_DFT_Exchange_Fitting has been corrected.</li>
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</ul>
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<p>
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<b>Geometry:</b>
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<ul>
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<li>The AUTOSYM directive has been improved and is now ON by default, except
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for atoms.</li>
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<li><font color="red">BUG FIX:</font> AUTOSYM now uses tags instead of nuclear charges to judge
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symmetrical equivalence of atoms.</li>
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<li><font color="red">BUG FIX:</font> Geometries with collinear atoms are now detected and processed
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correctly.</li>
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<li><font color="red">BUG FIX:</font> Overflow problem during the determination of rotational axes
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has been fixed.</li>
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<li><font color="red">BUG FIX:</font> AUTOSYM now works for Ih and Oh symmetries.</li>
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</ul>
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<p>
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<b>DFT:</b>
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<ul>
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<li>New density functionals, B97-2, HCTC P1/4 and OPTX, have been added.</li>
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<li>A robust algorithm of eliminating linear dependence in basis functions
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has been implemented.</li>
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<li>A new SCF convergence scheme based on fractional occupation numbers has
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been implemented (with keyword SMEAR).</li>
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<li>Charge density fitting calculations has improved performance.
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<li>The default value of the Schwartz screening tolerance has been raised from
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1E-10 to 1E-8 (accCoul = 8).</li>
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<li>Threshold for level shifting has been decreased from 0.05 to 0.01.
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<li>Symmetry can be turned on and off in Lebedev grids via keywords SYMM and
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NOSYMM.</li>
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<li>Spatial symmetry breaking of orbitals for open-shell systems is checked.</li>
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<li><font color="red">BUG FIX:</font> Problems with reusing a quadrature grid have been fixed.</li>
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<li><font color="red">BUG FIX:</font> Restart problem when linear dependence in the basis functions is
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present has been fixed.</li>
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<li><font color="red">BUG FIX:</font> DFT open-shell calculations with the exchange functions xpbe96
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and xperdew91 now give correct gradients.</li>
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<li><font color="red">BUG FIX:</font> Restart calculations now work under NQE or NQS.</li>
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<li><font color="red">BUG FIX:</font> DFT calculations now work when the molecule contains ghost atoms.</li>
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<li><font color="red">BUG FIX:</font> Bug introduced in 4.0.1 which produced nonsense numbers for
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very large SCF and DFT calculations has been fixed.</li>
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<li><font color="red">BUG FIX:</font> Convergence of COSMO for UDFT has been improved.</li>
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<li><font color="red">BUG FIX:</font> Problems with negative electron density and other unstable
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floating-point operations in some density functionals have been fixed.</li>
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<li><font color="red">BUG FIX:</font> LOCK keyword (in VECTOR directive) will now work.</li>
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<li><font color="red">KNOWN PROBLEM:</font> In a sequence of calculations in one input deck (using
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the same geometry and basis set) if the Hamiltonian gets changed (by
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adding relativistic operators or COSMO) in the subsequent calculation
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the vectors are assumed to be converged. This is not correct as the
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Hamiltonian changed. </li>
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</ul>
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<p>
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<b>SCF:</b>
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<ul>
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<li><font color="red">BUG FIX:</font> Bug introduced in 4.0.1 which produced nonsense numbers for
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very large SCF and DFT calculations has been fixed.</li>
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<li><font color="red"> KNOWN PROBLEM:</font> In a sequence of calculations in one input deck (using
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the same geometry and basis set) if the Hamiltonian gets changed (by
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adding relativistic operators or COSMO) in the subsequent calculation
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the vectors are assumed to be converged. This is not correct as the
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Hamiltonian changed.</li>
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</ul>
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<p>
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<b>COSMO:</b><br>
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By default, induced charges will not be re-scaled (ifscrn = 2).
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<ul>
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<li><font color="red">BUG FIX:</font> Make COSMO gradients will now always be computed numerically.</li>
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<li><font color="red">KNOWN PROBLEM:</font> No ECP can be used with COSMO.</li>
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<li><font color="red">KNOWN PROBLEM:</font> No spherical Gaussian basis set can be used with COSMO.</li>
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</ul>
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<p>
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<b>Driver:</b>
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<ul>
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<li><font color="red">BUG FIX:</font> Insufficient internal variable errors have been minimized.</li>
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</ul>
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<p>
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<b>Properties: </b>
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<ul>
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<li><font color="red">BUG FIX:</font> Segmentation violations in large property calculations have been
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fixed.</li>
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<li><font color="red">BUG FIX:</font> SIGFPE problems on Linux have been fixed.</li>
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<li><font color="red">KNOWN PROBLEM:</font> Electrostatic potential (ESP) not available for UHF.</li>
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</ul>
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<p>
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<b>MP2:</b>
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<ul>
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<li>Singlet and triplet pair contributions to MP2 correlation energies are
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now printed separately.</li>
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<li><font color="red">BUG FIX:</font> Problem with numerical gradients for direct MP2 energies has been
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fixed.</li>
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</ul>
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<p>
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<b>MCSCF:</b>
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<ul>
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<li><font color="red">BUG FIX:</font> bgj_get_scf_method error has been eliminated.</li>
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</ul>
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<p>
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<b>Hessian and Frequencies:</b>
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<ul>
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<li><font color="red">BUG FIX:</font> ANIMATE directive is now processed correctly.</li>
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</ul>
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<p>
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<b>PSPW:</b>
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<ul>
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<li>Improved user interface.</li>
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<li>Conjugate gradient optimization has been improved.</li>
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<li>Pseudopotential library.</li>
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<li>Automated pseudopotential formatting.</li>
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<li>Automated wavefunction initial guess, now with LCAO.</li>
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<li>Automated conversion between small and large plane-wave expansions.</li>
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<li>Fixed atoms in cartesian and SHAKE constraints in Car-Parrinello.</li>
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<li>Polarization through the use of point charges.</li>
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<li>DPLOT available during Car-Parrinello simulations.</li>
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<li><font color="red">BUG FIX:</font> Ewald sum for irregular shaped unit cells is now correct.</li>
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</ul>
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<p>
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<b>Prepare:</b>
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<ul>
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<li>Default force field changed to AMBER99</li>
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<li>New potential of mean force options, e.g. including bias correction,
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constraint contributions, definitions in terms of centers of geometry,
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automatic application of alignment pmf to each equivalent molecules,
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automatic application of xy-plane pmf to all equivalent atoms.</li>
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<li>Repeat option in PDB export, including inversion, randomization.</li>
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<li>Number of database levels increased from 4 to 6.</li>
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</ul>
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<p>
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<b>MD:</b>
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<ul>
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<li>Recording to trajectory file of forces, induced dipoles.</li>
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<li>History recorded on restart file.</li>
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<li>System collapse option.</li>
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<li>Additional properties: e.g. radius of gyration, moment of inertia.</li>
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</ul>
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<p>
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<b>Analysis:</b>
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<ul>
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<li>Analysis options for groups of atoms: bond, angle, torsion.</li>
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<li>Automatic rotation option for POV trajectory files.</li>
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</ul>
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<p>
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<b>QM/MM:</b>
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<ul>
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<li>New link atom treatment.</li>
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<li>New options for Bq treatment link atom neighbor atoms.</li>
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</ul>
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<p>
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<b>Integral changes:</b>
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<ul>
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<li>Third-order Douglas-Kroll (DK3) integrals have been added.</li>
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<li>Default value for integral screening threshold (tol2e) has been raised from
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1E-10 to 1E-8.</li>
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<li>Texas integral routine will be invoked in DFT.</li>
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<li>Texas integral routine will be invoked for three-center electron-repulsion
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integrals evaluation.</li>
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<li><font color="red">BUG FIX:</font> An error in the transformation from Cartesian to
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spherical Gaussian basis of integral second derivatives has been fixed.</li>
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</ul>
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<p>
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<b>Effective core potentials:</b>
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<ul>
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<li>ECP integral evaluation has been accelerated by virtue of spatial symmetry.</li>
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<li><font color="red">BUG FIX:</font> Wrong numbers of core electrons in LANL2DZ ECP have been
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corrected.</li>
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<li><font color="red">BUG FIX:</font> Unstable floating-point operations have been removed.</li>
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</ul>
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<p>
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<b>Relativistic:</b>
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<ul>
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<li>Various levels of third-order Douglas-Kroll have been added.</li>
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<li><font color="red">BUG FIX:</font> Spin-orbit gradient crashes have been fixed.</li>
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</ul>
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<p>
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<b>DPLOT:</b>
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<ul>
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<li>DPLOT available during Car-Parrinello simulations.</li>
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<li><font color="red">BUG FIX:</font> Vectors directive now picks up the vectors correctly.</li>
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<li><font color="red">BUG FIX:</font> Negative spin densities are now correctly calculated for
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DFT wavefunctions.</li>
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</ul>
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<p>
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<b>PYTHON:</b>
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<ul>
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<li>A python script that generates Coulomb fitting basis sets for atoms,
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diatomic hydride and fluoride molecules has been added.</li>
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</ul>
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<p>
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<b>Tests, manuals and miscellaneous script changes:</b>
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<ul>
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<li>Updated User's Manual to reflect new and modified functionality in
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NWChem.</li>
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<li>QA tests have been updated to reflect the new functionality.</li>
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<li>The program contrib/hessian/makerestart has been added to create the
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*.fdrst file from the *.hessian and *.fd_ddipole files for numerical
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hessian restarts.</li>
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<li>The amount of memory (in MB) per node that is consumed by the OS may
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now be supplied to the contrib/getmem.nwchem script. Several small bugs
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in this script have also been fixed.</li>
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</ul>
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<p>
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<b>Tools:</b>
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<ul>
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<li><font color="red">BUG FIX:</font> MPICH does not cause segmentation violations with RedHat 7.1.</li>
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<li><font color="red">BUG FIX:</font> Parallel hangs have been fixed.</li>
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</ul>
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<p>
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<b>Installation availability:</b><br>
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The current tested platforms and O/S versions are:
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<ul>
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<li>IBM SP with P2SC nodes, AIX 4.3.2, and PSSP 3.1.</li>
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<li>IBM SP with silver nodes (SMP nodes with two 604e processors), AIX
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4.3.2, and PSSP 3.1.</li>
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<li>IBM SP with Power 3 nodes (SMP nodes with four processors), AIX 4.3.2
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and PSSP 3.1.</li>
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<li>IBM RS6000 workstation, AIX 4.1 and 4.3.</li>
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<li>Cray T3E, 2.0.4.61 UNICOSMK. </li>
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<li>SGI R8000/10000/12000 IRIX 6.5.</li>
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<li>SUN workstations with Solaris 2.6 and 2.8.</li>
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<li>Compaq DEC alpha workstion (600 MHz EV6), Tru64 V4.0 and V5.0,
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DEC C V5.8-009, Digital Fortran V5.2.</li>
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<li>Linux with Intel x86 cpus. Since there are at least 8 popular
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distributions of the Linux operating system and numerous others in
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existence, including downloading everything and building your own Linux OS,
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it is impossible to test all possible versions of Linux with NWChem.
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NWChem Release 4.0 has been tested on, RedHat 6.x and 7.x, Debian 2.2.1,
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Suse 6.4, TurboLinux 6.04, Mandrake 6.x and 7.x, FreeBSD 4.1.4.
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We have tested NWChem on Linux for the Power PC Macintosh with
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RedHat 6.x and Yellow Dog 2.1.
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These all use the GCC compiler at different levels.
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The Intel Fortran Compiler has been tested on RedHat 6.x and 7.x.
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However, the Portland Group Compiler has
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been tested in a less robust manner.</li>
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<li>Linux with Alpha cpus has been tested with RedHat 6.1 and 6.2.
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Usage of the Compaq Fortran and C compilers is necessary for compiling.</li>
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<li>HP 9000/800 workstations with HPUX B.11.00. f90 must be used for
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compilation.</li>
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<li>Intel x86 with Windows 98 and NT has been tested with Compaq Visual Fortran
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6.0 and 6.1 with WMPI 1.3 or NT-Mpich.</li>
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<li>A preliminary port is available for Intel IA64 under Linux (with
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Intel compilers) and under HPUX. Not all QA tests have been
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succesful so far.</li>
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</ul>
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<p>
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<hr>
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<font size="0">
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<center>
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<a href="../nwchem_main.html">NWChem</a> |
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<a href="../capabilities/nwchem_capab.html">Capabilities</a> |
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<a href="../platforms/platforms.html">Platforms</a> |
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<a href="../download.html">Download</a> |
|
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<a href="../doc/user/index.html">User's Manual</a> |
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<a href="../doc/prog/index.html">Programmer's Manual</a> |
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<a href="../release-notes/index.html">Release Notes</a> |
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<a href="../support/faq/NWChem_FAQ.html">FAQ</a>
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</center>
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<br>
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<center>
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<a href="../support/known_bugs.html">Known Bugs</a> |
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<a href="../support/support.html">Support</a> |
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<a href="../training/training.html">Tutorial</a> |
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<a href="../contributors.html">Contributors</a> |
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<a href="../benchmarks/index.html">Benchmarks</a> |
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<a href="http://www.emsl.pnl.gov/forms/search_nwchem.html">Search</a> |
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<a href="http://www.emsl.pnl.gov/docs/mssg/index.html">Mol Sci. Soft. Group</a> |
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<a href="../citation.html">Citation</a>
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</center>
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</font>
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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 8, 2005
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