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 NWChem Version 4.5 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 4.5. 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: 
	For each of these capabilities, the user is referred to the
User Manual for more information.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) wavefunctionsTDDFT: time-dependent DFT, Tamm-Dancoff approximation to TDDFT,
time-dependent HF, configuration-interaction singles for excited statesET: Electron Transfer module that calculates the electron transfer
matrix element between ET reactant and product statesPAW: Projector Augmented plane-Wave module 
 Additional major additions to the capabilities include:
  Again, for each of these capabilities, the user is referred to the
User Manual for more information.DFT: Added the following new functional MPW91, MPW91K, FT97,
         XPKBZ99 (meta-GGA)
	  SIC (Self-Interaction Correction) in the PSPW module  Stress calculations in the PSPW module  Wannier orbitals generations in the PSPW module  Simulated annealing for Car-Parrinello  Analytic hessian calculation with ECP basis sets   
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:
    BUG FIX: Re-introduced cc-pcvqz and
    its polarization functions     Basis set is printed if the "*" tag input is used   BUG FIX: Improper detection of basis
    libraries directory on HP Tru64    BUG FIX: Wrong dimension for temporary array used when detecting    atom types     
 
 Geometry:
 Added option to freeze number of orbitals in the moleculeBUG FIX: xyz_print is now printing
angstroms instead of fractional    coordinates for 3-d geometriesBUG FIX: z-matrix input modified to  digest
    symbols bq"atomic symbol" x"atomic symbol" needed for DFT BSSE BUG FIX: Wrong power of complex number in autosym
BUG FIX: When bqbq option is set  the geometry was shifted    a large amount
 
 
 DFT:
 New GGA density functionals: MPW91, MPW91K, FT97 Introduced framework for meta-GGA functional (requiring computation
    of the kinetic energy density tau). Coded energy term for
    the XPKBZ99 functionalBUG FIX: In the spin-orbit initial guess Removed old XC grid integration scheme in used prior to nwchem 4.0 Introduced limited replicated-data capability in XC build; it bypasses
    the costly ga_acc. Activated by set dft:xcreplicated t Performance improvements in the grid and XC build partBUG FIX: Open shell HCTH (and B97-98) series of functionals did not respect alpha-beta spin symmetryBUG FIX: HCTHP14 was using wrong indexing causing wrong resultsBUG FIX: Code for grid rotational invariance now produces the correct matrix 
 
 SCF:
 Routine to rotate movecs to a new geometry (keyword "rotate" in
    vectors input)
 
 
 RIMP2:
Fortran Direct I/O have been converted to EAF calls: this allows to overcome the 2GB filesize limit
 
 
 COSMO:
 SCF and DFT interfaces made more consistent
Set default value of ifscr parameter to 2
 
 
 Driver:
 NEB (Nudged Elastic Band) method added (still under development)
 ONIOM calculations can be performed with the PSPW moduleBUG FIX: Fractional coordinates optimizer  
 
 Properties:
BUG FIX: GIAO integral accuracy set to 10**-15 to make more consistent cutoff strategies Mulliken population analysis in full matrix output
 
 
 MP2:
64-bit platforms: removed 2GB file limit (this will drastically reduce the number of passes)
 
 
 Analytic Hessian:
BUG FIX: Improved detection of conditions
when analytic hessian cannot be performed (e.g. opens shell DFT,
fitted-coulomb DFT)  Analytic hessian calculation with ECP basis sets can now performed
 
 
 NBO:
 Static memory allocation increased 6x to allow run on larger systems
BUG FIX: Use of OPEN(STATUS="REPLACE") (on fortran compiler that  allows it)  to avoid a fatal error when a file exists because a
    job  with the same name was carried out in the same
    directory beforeBUG FIX: Normalization factors for f
    orbitals transformation  
 
 Vib:
 Partial canonical partition thermodynamical analysis added
 
 
 PSPW:
 CIF output changed
 New elements added to PS library: Au Cu Fe Ge Pb Sr Ti
 SIC (Self-Interaction Correction)
 Band by band minimizer added
 Wannier functions
 Car-Parrinello: added simulated annealing strategy
 Added Becke's ELF
 Added calculation of stress forces
 
 
 MD:
  AMBER99: Standard parameters only as default force fieldPME: Shifted grid approach to reduce cost of communicationPMF: Optional global scaling PMF force constantPMF: Reporting of PMF energiesPMF: Specification biasing PMF for application of bias correctionPMF: Separate data files for each windowMD:  Segment size used in determining pair listsMD:  Optional recording average propertiesMD:  Import of trajectories to re-evaluate forces and potential energiesMD:  Use of lambda-scaling in regular MD runMD:  Special anisotropic pressure scaling options for membrane simulationsMD:  Expanded timing analysis dataMD:  Optional inclusion energies between fized atomsTI:  Separately reported mass-contributions to free energy differences 
 
 QM/MM:
  Optional ESP fitting during QM/MM simulationsCharge of QM region specified in inputQM region with multiple basis set levelsLink atom approach using 
 
 Integrals:
 Default value for integral internal screening threshold has been
    raised from 1E-15 to 1E-12 (set int:acc_std) ECP: Activated 2nd derivative codeBUG FIX: Numerical problems in some CRENBS ecps
 Performance improvements in Texas integrals (especially for 2nd
    derivatives)
 
 
 DPLOT:
 Rewrite of the code to reduce memory requirements
 
 
 ESP:
 Factor value changed from 1.45 to 1.00
 
 
 General Utilities:
BUG FIX: Determination of how many
processes are simultaneously using the scratch directory
 Introduction of wall time remaining mechanism for LSF and PBS,
    activated by typing make LSF=y and make PBS=y, respectively
 
 
 Installation availability:
The current tested platforms and O/S versions are:
 
 
 
   IBM SP with Power 3 and Power 4 nodes, AIX 5.1
    and PSSP 3.4; IBM RS6000 workstation, AIX 5.1. Xlf 8.1.0.0 and
    8.1.0.1 are known to produce bad code.     SGI R12000 IRIX 6.5    SUN workstations with Solaris 2.6 and 2.8. Fujitsu SPARC systems
   (thanks to Herbert Fruchtl) with Parallelnavi compilers.    HP DEC alpha workstation , Tru64 V5.1,
    Compaq Fortran V5.3, V5.4.2, V5.5.1     Linux with Intel x86 cpus.
    NWChem Release 4.5 has been tested on RedHat 6.x and 7.x,
    Mandrake  7.x.
    We have tested NWChem on Linux for the Power PC Macintosh with
    Yellow Dog 2.4.
    These all use the GCC compiler at different levels.
    The Intel Fortran Compiler version 7 is supported.
    The Portland Group Compiler has been tested in a less robust manner.
    Automatic generation of SSE2 optimized code is available when the
    Intel compiler is used (ifc vs g77 performances gain of 40% in
    some benchmarks)
    A somewhat Athlon optimized code can be generated under the GNU
    or Intel compilers by typing "make _CPU=k7".
    GCC3 specific options can be turned on by typing "make GCC31=y"
     HP 9000/800 workstations with  HPUX B.11.00. f90 must be used for
    compilation.     Intel x86 with Windows 2000 has been tested with Compaq Visual Fortran
    6.0 and 6.1 with WMPI 1.3 or NT-Mpich.Intel IA64 under Linux (with Intel compilers) and under HPUX
   Fujitsu VPP computers 
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 Contact: NWChem Support
 Updated: March 8, 2005
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