Subject: NWChem 4.0

From: "Windus, Theresa L" <[email-masked]>
Date: Tue, 05 Dec 2000 09:22:00 -0800

The latest version of NWChem, version 4.0, is now available to the public.
Please point your browser to
http://www.emsl.pnl.gov/pub/docs/nwchem 
for complete information about this latest release and for download information.

New capabilities in NWChem include:

  o ONIOM - ONIOM hybrid method of Morokuma and co-workers
  o COSMO - the continuum solvation 'Conductor-Like Screening' Model
     of A. Klamt and G. Schuurmann to describe dielectric screening effects in
     solvents.
  o NBO - Natural Bond Orbital analysis is now available inside NWChem (not
     just the interface which was in the previous versions).
  o SODFT - Spin-orbit density functional theory.
  o 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.

Additional major additions to the capabilities include: 

  o 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.
  o 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.
  o Vibrational analysis now allows different masses to be used for a
     previously calculated hessian - see VIB description.
  o Input files to standard graphics packages such as RasMol or XMol can 
     be generated to animate vibrational modes - see VIB description.
  o Several new DFT functionals have been added:
     o Exchange-Correlation PBE0, HCTH402 and Becke1997GGA-1 functionals