<commit_before>NWChem Version 4.5 Release Notes
(Also available at 
http://www.emsl.pnl.gov:2080/docs/nwchem/release-notes/release.notes.4.5.html)

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 4.5. When there is a conflict
between the release notes and the User Manual, the User Manual takes
precedence. 

The changes for version 4.5 are listed at the bottom of this file.

Several new major capabilities are available in NWChem, including several new
modules. The new modules are: 

  o TCE: Tensor Contraction Engine module, that can generate
unrestricted CISD, CISDT, CISDTQ, LCCD, CCD, LCCSD, CCSD, QCISD,
CCSDT, CCSDT, MBPT(2), MBPT(3), MBPT(4) wavefunctions.
  o TDDFT: time-dependendent DFT
  o ET: Electron Transfer module that calculates the electron transfer
matrix element between ET reactant and product states   

For each of these capabilities, the user is referred to the User
Manual for more information. 

Additional major additions to the capabilities include: 
  o DFT: added the following new functional MPW91, MPW91K, FT97, 
         XPKBZ99 (meta-GGA)
  o SIC (Self-Interaction Correction) in the PSPW module
  o Stress calculations in the PSPW module
  o Wannier orbitals generations in the PSPW module
  o simulated annealing for Car-Parrinello
  o analytic hessian calculation with ECP basis sets

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. 

Basis Sets: 

  o BUG FIX: re-introduced cc-pcvqz and its polarization functions.
  o basis set is printed if the "*" tag input is used
  o BUG FIX: improper detection of basis libraries directory on HP Tru64
  o BUG FIX: wrong dimension for temporary array used when detecting
    atom types.  
<commit_msg>TDHF, CIS, Tamm-Dancoff TDDFT added.<commit_after>NWChem Version 4.5 Release Notes
(Also available at 
http://www.emsl.pnl.gov:2080/docs/nwchem/release-notes/release.notes.4.5.html)

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 4.5. When there is a conflict
between the release notes and the User Manual, the User Manual takes
precedence. 

The changes for version 4.5 are listed at the bottom of this file.

Several new major capabilities are available in NWChem, including several new
modules. The new modules are: 

  o TCE: Tensor Contraction Engine module, that can generate
unrestricted CISD, CISDT, CISDTQ, LCCD, CCD, LCCSD, CCSD, QCISD,
CCSDT, CCSDTQ, MBPT(2), MBPT(3), MBPT(4) wavefunctions
  o TDDFT: time-dependendent DFT, Tamm-Dancoff approximation to TDDFT,
time-dependent HF, configuration-interaction singles for excited states
  o ET: Electron Transfer module that calculates the electron transfer
matrix element between ET reactant and product states   

For each of these capabilities, the user is referred to the User
Manual for more information. 

Additional major additions to the capabilities include: 
  o DFT: added the following new functional MPW91, MPW91K, FT97, 
         XPKBZ99 (meta-GGA)
  o SIC (Self-Interaction Correction) in the PSPW module
  o Stress calculations in the PSPW module
  o Wannier orbitals generations in the PSPW module
  o simulated annealing for Car-Parrinello
  o analytic hessian calculation with ECP basis sets

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. 

Basis Sets: 

  o BUG FIX: re-introduced cc-pcvqz and its polarization functions.
  o basis set is printed if the "*" tag input is used
  o BUG FIX: improper detection of basis libraries directory on HP Tru64
  o BUG FIX: wrong dimension for temporary array used when detecting
    atom types.  

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