NWChem/Ecce Users Meeting
            May 19, 1999
When in doubt, use the NWChem home page 
 for information.
If you are EMSL staff or an EMSL collaborator please use the standard 
 
support form (nwchem-support@emsl.pnl.gov) 
to report problems.  
Even better, you can use the 
Java reporting tool
developed by Danielle Farrar.
The next release of NWChem will be at the end of June, 1999 and will 
include the following features:
-  Interface with Python,
-  ECP bug with R to the power of zero fixed,
-  ECP atomic guess is more robust,
-  DFT uses faster Texas integrals and can use sphericals,
-  Addition of Handy and BP97 DFT functionals,
-  autosym capabilities,
-  Use of constraints in geometry optimization,
-  Addition of GIAO capabilities for NMR properties
    (up through g functions and only with cartesians),
-  Calculation of Electrostatics with CHELP and RESP is more robust,
-  Can send plot of electrostatic potential on a grid to a file for
     viewing with GOpenMol,
-  MD analysis tools are improved,
-  Car-Parrinello functionality,
-  Linux build works with PGI compiler (default is EGCS with g77 and gcc 
     which works uder Slackware, RedHat and Debian), 
-  DEC Unix is now available (there is a link problem work around), and
-  Expanded FAQ page.
Return to NWChem home page
Prepared by TL Windus: 
Email: 
nwchem-support@emsl.pnl.gov
.