diff --git a/release.notes.4.0 b/release.notes.4.0 new file mode 100644 index 0000000000..f905d6f054 --- /dev/null +++ b/release.notes.4.0 @@ -0,0 +1,125 @@ +NWChem Version 4.0 Release Notes +(Also available at http://www.emsl.pnl.gov/pub/docs/nwchem/support/release.4.0.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 4.0. When there is a conflict +between the release notes and the User Manual, the User Manual takes +precedence. + +Several new major capabilities are available in NWChem, including several new +modules. The new modules are: + + o + +For each of these capabilities, the user is referred to the User Manual for more +information. + +Additional major additions to the capabilities include: + + 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. + +Task level directives: + + o + +Initial orbital Guess: + + o + +Basis Sets: + + o Basis set library has been updated to include all new basis sets at the EMSL + Gaussian Basis Set Order Form page of David Feller + (http://www.emsl.pnl.gov:2080/forms/basisform.html) + +Geometry: + + o + +DFT: + + o + +SCF: + + o + +Driver: + + o + +Properties: + + o + +MP2: + + o + +Hessian and Frequencies: + + o + +ESP: + + o + +Prepare module: + + o + +MD: + + o + +Integral changes: + + o + +Tests, manuals and misc 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 in NWChem. + o + o Updates in the Programmer's Manual (much more is still left to come!). + +Installation availability: + +The current tested platforms and O/S versions are: + + o IBM SP with P2SC nodes, AIX 4.2.1, and PSSP 2.3 + o IBM SP with silver nodes (SMP nodes with two 604e processors), AIX + 4.3.2, and PSSP 3.1. + o IBM RS6000 workstation, AIX 3.2, 4.1. and 4.3 + o Cray T3E, 2.0.4.61 UNICOSMK + o SGI R8000/10000, IRIX 6.2, 6.5 + o SGI R4000, IRIX 5.3 + o SUN workstations, SunOS 4.1.3 and Solaris 5.5 + o Compaq DEC alpha workstion (600 MHz EV6), Digital UNIX V4.0E Rev. + 1091, DEC C V5.8-009, Digital Fortran V5.2 + o Linux. 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 Slackware 3.4, 3.5, 4.0, RedHat 5.1, 5.2, and 6.0, + Mandrake based on RedHat 6.0, and RedHat 6.0 for the Power PC + Macintosh. These all use the EGCS compilers at different levels. Those + distributed from Slackware are somewhat different than those distributed + from RedHat but the code is configured to run on all of them. The Linux + Alpha version 5.2 from Red Hat fails to compile the code as well as the beta + release of the Digital Fortran compiler for Linux based Alpha systems. + +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.4.0.html