NWChem/release.notes.4.5

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.  

Geometry: 
  
  o added option to freeze number of orbitals in the molecule
  o BUG FIX: xyz_print is now printing angstroms instead of fractional
    coordinates for 3-d geometries.
  o BUG FIX: z-matrix input modified to  digest
    symbols bq"atomic symbol" x"atomic symbol" needed for DFT BSSE
  o BUG FIX: power
  o BUG FIX: when bqbq option is set  the geometry was shifted
    a large amount.

DFT: 

  o New GGA density functionals: MPW91, MPW91K, FT97 
  o introduced framework for meta-GGA functional (requiring computation
    of the kinetic energy density tau). Coded energy term for
    the XPKBZ99 functional
  o BUG FIX in  the spin-orbit initial guess
  o removed old XC grid integration scheme in used prior the 4.0
  o introduced limited replicated-data capability in XC build; it bypasses
    the costly ga_acc. Activated by set dft:xcreplicated t
  o performance improvements in the grid and XC build part
  o BUG FIX: XC grid part now correctly handles bq"atomic symbol"
    and x"atomic symbol" input terms
  o BUG FIX: HCTHP14 was using wrong indexing causing wrong results
  o BUG FIX: code for grid rotational invariance now produces the
    correct matrix

SCF: 

  o routine to rotate movecs to a new geometry (keyword "rotate" in
    vectors input)

RIMP2

  o Fortran Direct I/O have been converted to EAF calls: this allows
    to overcome the 2GB filesize limit.

COSMO:
  
  o SCF and DFT interfaces made more consistent
  o set default value of ifscr parameter to 2

Driver: 

  o BUG FIX: fraction coordinates optimizer
  o NEB (Nudged Elastice Band) method added (still under development)
  o ONIOM calculations can be performed with the PSPW module
  o BUG FIX: fractional	coordinate optimizer

Properties: 

  o BUG FIX: GIAO integral accuracy set to 10**-15 to make more consistent
    cutoff strategies.
  o Mulliken population analysis in full matrix output

MP2: 

  o 64-bit platforms: removed 2GB file limit (this will drastically
    reduce the number of passes)

Hessian and Frequencies: 

  o BUG FIX: improved detection of conditions when analytic hessian
    cannot be performed (e.g. opens shell DFT, fitted-coulomb DFT)
  o analytic hessian calculation with ECP basis sets can now pe performed
  o 

NBO:
  o static memory allocation increased 6x to allow run on larger systems
  o 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 before
  o BUG FIX: normalization factors for f orbitals transformation

Vib:

  o Partial canonical partition thermodynamical analysis added

PSPW:

  o 

MD: 

  o ...

Integrals: 

  o Default value for integral internal screening threshold has been
    raised from 1E-15 to 1E-12 (set int:acc_std).
  o ECP: acvtivated 2nd derivative code
  o BUG FIX: nuerical problems in some CRENBS ecps
  o performance improvements in Texas integrals (especially for 2nd
    derivatives) 

DPLOT:

  o rewrite of the code to reduce memory requirements

General Utilitiles:

  o BUG FIX: determination of how many processes are simultaneously
    using the scratch directory
  o introduction of wall time remaining mechanism for LSF and PBS,
    activated by typing make LSF=y and make PBS=y,respectively.

Tests, manuals and miscellaneous script changes: 

  o Updated User's Manual to reflect new and modified functionality in
    NWChem. 
  o QA tests have been updated to reflect the new functionality.


Installation availability: 

The current tested platforms and O/S versions are: 

  o 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.
  o SGI R12000 IRIX 6.5 
  o SUN workstations with Solaris 2.6 and 2.8. Fujitsu SPARC systems 
   (thanks to Herbert Fruchtl) with Parallelnavi compilers.
  o HP DEC alpha workstation , Tru64 V5.1,
    Compaq Fortran V5.3, V5.4.2, V5.5.1
  o 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.
    However, the Portland Group Compiler has 
    been tested in a less robust manner.
  o HP 9000/800 workstations with  HPUX B.11.00. f90 must be used for
    compilation.
  o Intel x86 with Windows 2000 has been tested with Compaq Visual Fortran
    6.0 and 6.1 with WMPI 1.3 or NT-Mpich.
  o Intel IA64 under Linux (with Intel compilers) and under HPUX.
 

A general FAQ is available at 
http://www.emsl.pnl.gov:2080/docs/nwchem/support/NWChem_FAQ.html

A list of Known Bugs is available at
http://www.emsl.pnl.gov:2080/docs/nwchem/support/known_bugs.4.5.html