NWchem 4.7 available on SP4

[Sigismondo Boschi]

NWchem ver. 4.7 is available on SP4.

To use it type:
module load nwchem-4.7

For local help:
module help nwchem-4.7

At now the module "nwchem" still loads version 4.6.
Please test the new version, and if we do not recive any negative
feedback, ver 4.7 will be the default version in a couple of week.

For more information look at:
http://www.emsl.pnl.gov/docs/nwchem/nwchem.html


NWChem Version 4.7 Notes:

A completely new QM/MM module that interfaces between classical
molecular mechanics and quantum mechanical modules is now available in
NWChem. The user is referred to the User Manual for more information.
Additional major additions to the capabilities include:

     * Properties module expanded with additional NMR properties for
both SCF and DFT:
           o Hyperfine coupling (Fermi-Contact and Spin-Dipole
expectation values)
           o Indirect spin-spin coupling
           o Shielding now also available for DFT wave functions
     * Task property now requires the specification of the theory (scf
or dft), making the calculation of properties a single task instead of
two (task scf; task property)
     * Ability to use driver for optimization and transition states
search for quantum region
     * Self-consistent evaluation of metaGGA energies have been
implemented in the DFT module.
     * Prototype PBE0 exchange-correlation functional and Hartree-Fock
(xc= pbe0, hf) added to PSPW

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.

CCSD(T):

     * Restart capability, allowing user to start triples without
redoing CCSD, has been added

COSMO:

     * Limitations on number of surface charges has been removed
     * Spherical basis sets can be used

DFT:

     * Self-consistent evaluation of metaGGA energies have been
implemented in the DFT module.

Geometry:

     * Maximum number of QM atoms increased to 3000.

Integrals:

     * Memory management of integrals has been improved

NBO:

     * The NBO module has been removed from 4.7
     * However the NBO interface that produces files digestible by the
standalone NBO is still there.

NWPW:

     * Pseudoptential library: most of the periodic table is now
included in pspw_default, ??? for PAW
     * CPI and TETER formated pseudopotential are now readable in PSPW
and BAND
     * Hilbert decomposed FFT added to PSPW and PAW
     * Numerical stresses added to PSPW, BAND and PAW
     * PSPW: sic exchange-correlation functionals (xc = lda-sic,
lda-0.4sic, pbe96-sic, pbe96-0.4sic)
     * PSPW: projected density of states (DOS)
     * PSPW: Velocity and Temperature simulated annealing algorithms in
PSPW Car-Parrinello
     * PSPW: prototype PBE0 exchange-correlation functional and
Hartree-Fock (xc= pbe0, hf)
     * PSPW: prototye center of rotation contraint added to PSPW
Car-Parrinello
     * PSPW: prototye fractional occupation
     * BAND: faster lmbfgs minimizer and band-by-band minimizer added
     * BAND: Density of states(DOS) and DOS integration
     * BAND: Band structure code for plotting band structures including
virtual orbital
     * PAW: faster conjugate-gradient and lmbfgs minimizers
     * PAW: 1d paw basis generator added
     * PAW: local pseudopotential added to .jpp files for faster restarting
     * PAW: prototype radial grid parallization
     * BUG FIX: Translation constraint fixed in PSPW and PAW Car-Parrinello
     * BUG FIX: PBE96 semicore stress (analytitic) fixed in PSPW

Properties:

     * All properties can now be calculated with spherical basis sets
     * All properties can be calculated with SCF and DFT wave functions
     * Task property has changed to Task property (theory = scf or dft)
     * New propeties were added (see new capabilities above)
     * Improved linear response for NMR shielding, quick convergence

QMMM:

     * New interface between classical molecular mechanics and quantum
mechanical modules
     * Major improvements in handling link atoms
     * Ability to use driver for optimization and transition states
search for quantum region in QM/MM calculations.
     * Ability to fix atoms in the quantum region using classical
molecular mechanics module
     * Computation of partial numerical hessian and frequencies for the
quantum region

TDDFT:

     * BUG FIX: wrong use of symmetry in non abelian point groups. Now
NWChem bails out when TDDFT is run on non abelain point groups.
     * Reduced memory requirements

--
Sigismondo Boschi, Ph.D.               tel: +39 051 6171559
CINECA (High Performance Systems)      fax: +39 051 6137273 - 6132198
via Magnanelli, 6/3                    http://instm.cineca.it
40033 Casalecchio di Reno (BO)-ITALY   http://www.cineca.it