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 NWChem Version 4.7 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 4.7. When there is a conflict between the release notes and the
User Manual, the User Manual takes precedence.
 
The changes for version 4.7 are listed at the bottom of this file.
Several new major capabilities are available in NWChem, including a new module. 
A completely new QM/MM module that interfaces between classical molecular mechanics and quantum
mechanical modules is now available in NWChem.  The user is referred to the  User
Manual for more information.  Additional major additions to the capabilities include:
Properties module expanded with additional NMR properties for both SCF and DFT:
 
 Hyperfine coupling (Fermi-Contact and Spin-Dipole expectation values)
 Indirect spin-spin coupling
 Shielding now also available for DFT wave functions
 Task property now requires the specification of the theory (scf or dft), making the
  calculation of properties a single task instead of two (task scf; task property)
Ability to use driver for optimization and transition states search for quantum region
Self-consistent evaluation of metaGGA energies have been implemented in the DFT module.
Prototype PBE0 exchange-correlation functional and Hartree-Fock (xc= pbe0, hf) added to PSPW
 Again, for each of these capabilities, the user is referred to the User Manual
for more information.  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. 
 
 CCSD(T):
  Restart capability, allowing user to start triples without redoing CCSD, has been added
   
 
 COSMO:
Limitations on number of surface charges has been removed
Spherical basis sets can be used
 
 
 DFT:
  Self-consistent evaluation of metaGGA energies have been
    implemented in the DFT module.
   
  
  Geometry:
  Maximum number of QM atoms increased to 3000.
   
 
 Integrals:
  Memory management of integrals has been improved
   
 
 NBO:
The NBO module has been removed from 4.7
However the NBO interface that produces files digestible by the standalone NBO is still there.
 
 
 NWPW:
Pseudoptential library: most of the periodic table is now
    included in pspw_default, ??? for PAW
CPI and TETER formated pseudopotential are now readable in PSPW and BAND
Hilbert decomposed FFT added to PSPW and PAW
Numerical stresses added to PSPW, BAND and PAW
PSPW: sic exchange-correlation functionals (xc = lda-sic, lda-0.4sic, pbe96-sic, pbe96-0.4sic)
PSPW: projected density of states (DOS)
PSPW: Velocity and Temperature simulated annealing algorithms in PSPW Car-Parrinello
PSPW: prototype PBE0 exchange-correlation functional and Hartree-Fock (xc= pbe0, hf)
PSPW: prototye center of rotation contraint added to PSPW Car-Parrinello
PSPW: prototye fractional occupation
BAND: faster lmbfgs minimizer and band-by-band minimizer added
BAND: Density of states(DOS) and DOS integration
BAND: Band structure code for plotting band structures including virtual orbital
PAW: faster conjugate-gradient and lmbfgs minimizers
PAW: 1d paw basis generator added
PAW: local pseudopotential added to .jpp files for faster restarting
PAW: prototype radial grid parallization
BUG FIX: Translation constraint fixed in PSPW and PAW Car-Parrinello
BUG FIX: PBE96 semicore stress (analytitic) fixed in PSPW
 
 
 Properties:
All properties can now be calculated with spherical basis sets
All properties can be calculated with SCF and DFT wave functions
Task property has changed to Task  property (theory = scf or dft)
New propeties were added (see new capabilities above)
Improved linear response for NMR shielding, quick convergence
 
 
 QMMM:
New interface between classical molecular mechanics and quantum mechanical modules
Major improvements in handling link atoms
Ability to use driver for optimization and transition states search for quantum region in QM/MM calculations.
Ability to fix atoms in the quantum region using classical molecular mechanics module
Computation of partial numerical hessian and frequencies for the quantum region
 
 
 TDDFT:
  BUG FIX: wrong use of symmetry in non abelian point groups. Now
    NWChem bails out when TDDFT is run on non abelain point groups.
  Reduced memory requirements
 
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 Contact: NWChem Support
 Updated: March 10, 2005
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