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 NWChem Version 5.1 Notes
NOTE: These release notes are not a substitute for reading the
User Manual! They are meant to give a
thumbnail sketch of the new capabilities and bug fixes that are available in
NWChem version 5.1. When there is a conflict between the release notes and the
User Manual, the User Manual takes precedence.
 
Several new major capabilities are available in NWChem: 
New spin-orbit zeroth-order relativistic approximation (ZORA) for Gaussian and plane wave DFT
Constrained DFT (CDFT)
Fermi smearing to model metals in plane wave DFT
Car-Parrinello QM/MM added to plane wave DFT
Coupled-cluster linear response available using both restricted and unrestricted references
Ground-state dynamic polarizabilities at the coupled-cluster singles,
    doubles, and triples levels of theory
Second order approximate coupled-cluster model with singles and
doubles (CC2) for excited states in TCE
 
 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 User Manual. 
 
 DFT:
  New XC functionals
Click for the full list.Spin-free and spin-orbit zeroth-order relativistic approximation (ZORA)
  Constrained DFT (CDFT)
   
 
 NWPW:
   Fermi smearing added to BAND
   Two-component wavefunctions added to BAND
   HGH spin-orbit potentials added to BAND
   Hilbert decomposed parallel FFT added to BAND
   Car-Parrinello QM/MM added to PSPW
   Wannier orbital generation now works with non-cubic cells
   New parallel decomposition in which both the FFT grid and orbitals are
    distributed has been implemented in PSPW
 
 
 Properties:
  Coupled-cluster linear response available using both restricted
(RHF/ROHF) and unrestricted (UHF/KS) references
  Ground-state dynamic polarizabilities at the CCSD and CCSDT levels of
theory using the linear response formalism
   
 
 TCE:
   New variants of 4-index transformation
   CC2 - second order approximate coupled-cluster model with singles and doubles (for excited-state calculations)
   locally renormalized EOMCCSD approach
   Memory efficient version of CR-EOMCCSD(T) formalism
 
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 Contact: NWChem Support
 Updated: March 10, 2005
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