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release.notes.4.5

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+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 4.1 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 TDDT: time-dependendent DFT
+  o ET: Electron Transfre 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 
+
+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. 
+
+Note: Due to changes in the runtime database structure, RESTART
+will not work on database files generated by NWChem versions 4.0.1 and 
+older.
+
+Top level directives:
+
+  o BUG FIX: 
+
+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
+
+DFT: 
+
+  o New density functionals, 
+
+SCF: 
+
+  o BUG FIX: 
+
+RIMP2
+
+  o Fortran Direct I/O have been converted to EAF calls: this allows
+    to overcome the 2GB filesize limit.
+
+COSMO:
+  
+  o BUG FIX: 
+
+Driver: 
+
+  o BUG FIX: fraction coordinates optimizer
+  o NEB (Nudged Elastice Band) method added
+
+Properties: 
+
+  o 
+
+MP2: 
+
+  o 
+
+Hessian and Frequencies: 
+
+  o BUG FIX: 
+
+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 
+
+Prepare:
+
+  o 
+
+MD: 
+
+  o 
+
+Analysis:
+
+  o 
+
+
+QM/MM:
+
+  o 
+
+Integral changes: 
+
+  o Default value for integral internal screening threshold has been
+    raised from 1E-15 to 1E-12.
+
+Effective core potentials:
+
+  o BUG FIX: 
+
+Relativistic:
+ 
+  o 
+
+DPLOT:
+
+  o DPLOT available during Car-Parrinello simulations.
+
+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 R8000/10000/12000 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. Since there are at least 8 popular
+    distributions of the Linux operating system and numerous others in
+    existence, including downloading everything and building your own Linux OS,
+    it is impossible to test all possible versions of Linux with NWChem.
+    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 2.1.
+    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
+
+
+
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