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 NWChem Version 5.0 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 5.0. 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: 
Q-HOP in molecular dynamics allows protons to hop from one residue to another
Exact exchange is available for plane wave calculations
Completely and locally renormalized coupled cluster approaches are available in TCE
NWChem has been interfaced with VENUS (from Texas Tech University)
Interface with ScaLAPACK is now available for DFT module
Link up with vendors' optimized BLAS libraries on 64-bit platforms
 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
  Interface to ScaLAPACK eigensolvers
  Improved performance in hessians
  Bugs fixed for the SCF part of the metaGGAs
   
 
 MD:
  Bug fixes for thermodynamic integration.
  Bug fixes related to I/O.
   
 
 NWPW:
  PSPW: Pipelined FFT added to PSPW
  PSPW: inversion symmetry option added to PSPW
  PSPW: PBE0 exchange-correlation functional and Hartree-Fock (xc=pbe0, hf)
  PSPW: center of rotation constraint added to PSPW Car-Parrinello
  PSPW: prototype pressure calculation added to PSPW Car-Parrinello
  BAND: DPLOT capabilities in the Band structure code
  BAND: Analytic stresses added to BAND
  BAND: Hilbert decomposed FFT added to BAND
  PAW: faster generation of .jpp files for faster restarting
  PAW: GGA exchange-correlation is now computed in the augmented region
  PAW: numerical integration option added to the exchange-correlation augmented region
 
 
 Properties:
  Spin-spin coupling can be used for DFT
  Spherical basis set fixes for NMR shielding
   
 
 QMMM:
  Improved treatment of classical Bq charges
  Effective (ESP) charge or frozen density representation for fixed QM region calculations
  New multi-region optimization algorithm
  Ground and excited state calculations with TCE
 
 
 TCE:
   Several variants of active-space CCSDt and EOMCCSDt methods that employ limited set of
    triply excited cluster amplitudes defined by active orbitals.
   Ground-state non-iterative CC approaches that account for the effect of triply and/or
    quadruply excited connected clusters: the perturbative approaches based on the similarity
    transformed Hamiltonian: CCSD(2), CCSD(2)_T, CCSDT(2)_Q, the completely and locally
    renormalized methods: CR-CCSD(T), LR-CCSD(T), LR-CCSD(TQ)-1.
   Excited-state non-iterative corrections due to triples to the EOMCCSD excitation energies:
    the completely renormalized EOMCCSD(T) method (CR-EOMCCSD(T)).
   Improved DIIS solver.
   New form of offset tables used in addressing files with cluster amplitudes, intermediates,
    and one- and two-electron integrals.
   More efficient storage of 2-electron integrals for CC calculations based on RHF or ROHF references.
   Improved scalability and performance of the CCSD and CCSD(T) codes.
MD:
   Bug fixes for thermodynamic integration.
   Bug fixes related to I/O.
 
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 Contact: NWChem Support
 Updated: March 10, 2005
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