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138 lines
4.4 KiB
Text
138 lines
4.4 KiB
Text
NWChem Version 4.0 Release Notes
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(Also available at http://www.emsl.pnl.gov/pub/docs/nwchem/support/release.4.0.html)
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NOTE: These release notes are not a substitute for reading the User Manual!
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They are meant to give a thumbnail sketch of the new capabilities and bug
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fixes that are available in NWChem Version 4.0. When there is a conflict
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between the release notes and the User Manual, the User Manual takes
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precedence.
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Several new major capabilities are available in NWChem, including several new
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modules. The new modules are:
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o
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For each of these capabilities, the user is referred to the User Manual for more
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information.
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Additional major additions to the capabilities include:
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o The Douglas-Kroll(-Hess) approach is implemented. It can be used at all levels
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of theory. Gradients have been implementing allowing for Douglas-Kroll including
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geometry optimizations and frequencies
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o Inclusion of code to evaluate relativistic integrals based on Dyall's modified Dirac
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(DmD) equation. This provides a one-electron approximation very similar to the
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Douglas-Kroll-Hess approach. Gradients are also available for this method.
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Again, for each of these capabilities, the user is referred to the User Manual for
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more information.
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Listed below are the other major and many minor changes for each module
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with significant changes. These descriptions are somewhat terse and more
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information is generally available in the User Manual.
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Task level directives:
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o Addition of RELATIVISTIC directive to control evaluation of relativistic integrals.
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Initial orbital Guess:
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o
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Basis Sets:
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o Basis set library has been updated to include all new basis sets at the EMSL
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Gaussian Basis Set Order Form page of David Feller
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(http://www.emsl.pnl.gov:2080/forms/basisform.html)
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o Relativistic contractions of the cc-pvnz, n = 2--5, basis sets for the DmD
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approximations.
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Geometry:
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o Inclusion of a finite Gaussian nuclear charge distribution.
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o Inclusion of velocities for QMD and PSPW.
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DFT:
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o
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SCF:
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o
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Driver:
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o
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Properties:
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o The user is now allowed to choose the point of expansion for dipole,
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quadrupole, and octupole. See CENTER directive.
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o The center for expansion for dipole, quadrupole and octupole has changed
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from the center of mass to the center of charge. This behavior can be
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changed by using the CENTER directive.
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MP2:
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o
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Hessian and Frequencies:
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ESP:
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Prepare module:
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o
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MD:
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o
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Integral changes:
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o Douglas-Kroll(-Hess) integral routines have been added.
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o Relativistic one-electron integral routines for the DmD approach have been added.
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Tests, manuals and misc script changes:
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o Updated User's Manual to reflect new and modified functionality in
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NWChem.
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o QA tests have been updated to reflect the new functionality in NWChem.
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o
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o Updates in the Programmer's Manual (much more is still left to come!).
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Installation availability:
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The current tested platforms and O/S versions are:
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o IBM SP with P2SC nodes, AIX 4.2.1, and PSSP 2.3
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o IBM SP with silver nodes (SMP nodes with two 604e processors), AIX
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4.3.2, and PSSP 3.1.
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o IBM RS6000 workstation, AIX 3.2, 4.1. and 4.3
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o Cray T3E, 2.0.4.61 UNICOSMK
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o SGI R8000/10000, IRIX 6.2, 6.5
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o SGI R4000, IRIX 5.3
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o SUN workstations, SunOS 4.1.3 and Solaris 5.5
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o Compaq DEC alpha workstion (600 MHz EV6), Digital UNIX V4.0E Rev.
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1091, DEC C V5.8-009, Digital Fortran V5.2
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o Linux. Since there are at least 8 popular distributions of the Linux
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operating system and numerous others in existence, including
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downloading everything and building your own Linux OS, it is impossible
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to test all possible versions of Linux with NWChem. NWChem Release 4.0
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has been tested on Slackware 3.4, 3.5, 4.0, RedHat 5.1, 5.2, and 6.0,
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Mandrake based on RedHat 6.0, and RedHat 6.0 for the Power PC
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Macintosh. These all use the EGCS compilers at different levels. Those
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distributed from Slackware are somewhat different than those distributed
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from RedHat but the code is configured to run on all of them. The Linux
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Alpha version 5.2 from Red Hat fails to compile the code as well as the beta
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release of the Digital Fortran compiler for Linux based Alpha systems.
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A general FAQ is available at
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http://www.emsl.pnl.gov:2080/docs/nwchem/support/NWChem_FAQ.html
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A list of Known Bugs is available at
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http://www.emsl.pnl.gov:2080/docs/nwchem/support/known_bugs.4.0.html
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