diff --git a/release.notes.4.5 b/release.notes.4.5 new file mode 100644 index 0000000000..61442fedcf --- /dev/null +++ b/release.notes.4.5 @@ -0,0 +1,196 @@ +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 + + + + + + +