various fixes and deletions

release.notes.4.1

@@ -17,23 +17,22 @@ modules. The new modules are:
   o DIRDYVTST: The DIRect Dynamics for Variational Transition State Theory.
   o BAND: Prototype Band structure code.
 
-For each of these capabilities, the user is referred to the User Manual for more
-information. 
+For each of these capabilities, the user is referred to the User
+Manual for more information. 
 
 Additional major additions to the capabilities include: 
 
   o The AUTOSYM directive in the GEOMETRY group is now ON by default, except
     for atoms.
-  o Third order Douglas-Kroll from Kimihiko Hirao's gorup at the University
+  o Third order Douglas-Kroll from Kimihiko Hirao's group at the University
     of Tokyo.
   o NBO 5.0 is now available.
   o A limited memory BFGS minimization has been added to the PSPW code.
-  o New density functionals, B97-2, HCTC P1/4, OPTX, and OPTC, have been added.
+  o New density functionals, B97-2, HCTC P1/4 and OPTX have been added.
   o A robust algorithm of eliminating linear dependence in basis functions
     has been implemented in DFT.
   o A new SCF convergence scheme based on fractional occupation numbers has
     been implemented in DFT (with keyword SMEAR).
-  o DFT allows fixed fractional occupation numbers via a keyword FON.
   o Charge density fitting calculations has improved performance.
   o Wildcard "*" can be used in basis set, ECP, SO basis set input.
   o Input for the PSPW module is more "user-friendly".
@@ -45,7 +44,7 @@ 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, \verb+RESTART+
+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.
 
@@ -65,7 +64,7 @@ Basis Sets:
     flexibility and ease when creating the basis set input. When a star tag is 
     used the code will use the geometry and assign the basis set defined
     at the star tag line to all atoms in the geometry. In addition an "except" 
-    keyword is introduced. Other new tags possibe are bq* and <tag string>*.
+    keyword is introduced. Other new tags possible are bq* and <tag string>*.
   o Basis set library file has been split into one file per basis set to allow
     for easier access. These files are located in the directory "libraries".
   o Blanks (spaces) in basis set names have been replaced by underscores.
@@ -85,12 +84,11 @@ Geometry:
 
 DFT: 
 
-  o New density functionals, B97-2, HCTC P1/4, OPTX, and OPTC, have been added.
+  o New density functionals, B97-2, HCTC P1/4 and OPTX, have been added.
   o A robust algorithm of eliminating linear dependence in basis functions
     has been implemented.
   o A new SCF convergence scheme based on fractional occupation numbers has
     been implemented (with keyword SMEAR).
-  o Allows fixed fractional occupation numbers via a keyword FON.
   o Charge density fitting calculations has improved performance.
   o The default value of the Schwartz screening tolerance has been raised from
     1E-10 to 1E-8 (accCoul = 8).
@@ -108,8 +106,6 @@ DFT:
   o BUG FIX: Bug introduced in 4.0.1 which produced nonsense numbers for
     very large SCF and DFT calculations has been fixed.
   o BUG FIX: Convergence of COSMO for UDFT has been improved.
-  o BUG FIX: Level shifting can now be invoked when MO vectors are retrieved
-    from a file.
   o BUG FIX: Problems with negative electron density and other unstable 
     floating-point operations in some density functionals have been fixed.
   o BUG FIX: LOCK keyword (in VECTOR directive) will now work.
@@ -159,10 +155,6 @@ MP2:
   o BUG FIX: Problem with numerical gradients for direct MP2 energies has been
     fixed.
 
-RI-MP2:
-
-  o Improved performance with new data parallel routines.
-
 MCSCF:
 
   o BUG FIX: bgj_get_scf_method error has been eliminated.
@@ -175,8 +167,8 @@ PSPW:
 
   o Improved user interface.
   o Conjugate gradient optimization has been improved.
-  o Psuedopotential library.
-  o Automated psuedopontential formatting.
+  o Pseudopotential library.
+  o Automated pseudopotential formatting.
   o Automated wavefunction initial guess, now with LCAO.
   o Automated conversion between small and large plane-wave expansions.
   o Fixed atoms in cartesian and SHAKE constraints in Car-Parrinello.
@@ -210,13 +202,14 @@ Integral changes:
   o Texas integral routine will be invoked in DFT.
   o Texas integral routine will be invoked for three-center electron-repulsion
     integrals evaluation.
-  o BUG FIX: An error in the transformation from Cartesian to spherical Gaussian
-    basis of integral second derivatives has been fixed.
+  o BUG FIX: An error in the transformation from Cartesian to
+    spherical  Gaussian basis of integral second derivatives has been fixed.
 
 Effective core potentials:
 
-  o ECP integral evaluation has been accerelated by virtue of spatial symmetry.
-  o BUG FIX: Wrong numbers of core electrons in LANL2DZ ECP have been corrected.
+  o ECP integral evaluation has been accelerated by virtue of spatial symmetry.
+  o BUG FIX: Wrong numbers of core electrons in LANL2DZ ECP have been 
+    corrected.
   o BUG FIX: Unstable floating-point operations have been removed.
 
 Relativistic:
@@ -233,11 +226,10 @@ DPLOT:
 
 PYTHON:
 
-  o A python script that generates Coulomb fitting basis sets for atoms, diatomic
-    hydride and fluoride molecules has been added.
-  o BUG FIX: Linker now links the latest version of python.
+  o A python script that generates Coulomb fitting basis sets for atoms, 
+    diatomic hydride and fluoride molecules has been added.
 
-Tests, manuals and misc script changes: 
+Tests, manuals and miscellaneous script changes: 
 
   o Updated User's Manual to reflect new and modified functionality in
     NWChem. 
@@ -265,17 +257,20 @@ The current tested platforms and O/S versions are:
   o IBM RS6000 workstation, AIX 4.1 and 4.3 
   o Cray T3E, 2.0.4.61 UNICOSMK 
   o SGI R8000/10000/12000 IRIX 6.5 
-  o SUN workstations Solaris 5.6 
+  o SUN workstations with Solaris 2.6 and 2.8
   o Compaq DEC alpha workstion (600 MHz EV6), Tru64 V4.0 and V5.0,
     DEC C V5.8-009, Digital Fortran V5.2 
   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 4.0 has been tested on, RedHat 6.0 and 6.2, Debian 2.2.1,
-    Suse 6.4, TurboLinux 6.04, Mandrake based on RedHat 6.0, FreeBSD 4.1.4,
-    and RedHat 6.0 for the Power PC Macintosh. These all use the EGCS 
-    compilers at different levels. However, the Portland Group Compiler has 
+    NWChem Release 4.0 has been tested on, RedHat 6.x and 7.x, Debian 2.2.1,
+    Suse 6.4, TurboLinux 6.04, Mandrake 6.x and 7.x, FreeBSD 4.1.4.
+    We have tested NWChem on Linux for the Power PC Macintosh with
+    RedHat 6.x and Yellow Dog 2.1.
+    These all use the GCC compiler at different levels. 
+    The Intel Fortran Compiler has been tested on RedHat 6.x and 7.x.
+    However, the Portland Group Compiler has 
     been tested in a less robust manner.
   o Linux with Alpha cpus has been tested with RedHat 6.1 and 6.2.
     Usage of the Compaq Fortran and C compilers is necessary for compiling.
@@ -283,6 +278,10 @@ The current tested platforms and O/S versions are:
     compilation.
   o Intel x86 with Windows 98 and NT has been tested with Compaq Visual Fortran
     6.0 and 6.1 with WMPI 1.3 or NT-Mpich.
+  o A preliminary port is available for Intel IA64 under Linux (with
+    Intel compilers) and under HPUX. Not all QA tests have been
+    succesful so far.
+ 
 
 A general FAQ is available at 
 http://www.emsl.pnl.gov:2080/docs/nwchem/support/NWChem_FAQ.html