CCL:G: NWchem visual program packages

 Sent to CCL by: "Jeff Hammond" []
 ECCE is FREE program with visualization capability for both quantum
 and classical simulations.  It works with NWChem and Gaussian.
     * Support for building molecular models
           o Three-dimensional direct manipulation builder
           o Symmetry building operations and symmetry recognition
           o Periodic table interface with customizable atomic colors and radii
           o Manipulation and preparation of large molecular systems
 for molecular dynamics calculations
           o Import and export of structures in a variety of standard
 file formats
           o Infinite undo capability
           o User created libraries of molecular structures maintained
 in a database
           o Over 7000 structures currently contained in the Structure
 Library including complete sets of the standard amino acids and DNA
 and RNA nucleotides.
     * Graphical user interface to a broad range of electronic
 structure theory types. Supported codes currently are
           o NWChem
           o Gaussian 03™
           o Gaussian 98™
           o Amica.
     * Other codes are registered based on user requirements. Graphical
 user interface for basis set selection
           o Over 240 basis sets are currently contained in the Basis Set Library
           o Basis set coverage can be specified for overall structure
 or on an element-by-element basis
           o Exponents, coefficients, detailed reference and citation
 information is available for each basis set
           o Export of basis sets to several computational code file
 formats is possible.
     * Remote submission of calculations to UNIX and Linux
 workstations, Linux clusters, and supercomputers. Supported queue
 management systems are
           o LSF™
           o PBS™
           o NQE/NQS™
           o LoadLeveler™
           o Maui Scheduler.
     * Remote communications are handled using industry standard protocols
           o ssh/scp
           o telnet/ftp
           o rsh/rcp
           o Globus (developed by Argonne National Laboratory).
     * No installation beyond the computational code and the perl
 scripting lanuage is required on the remote compute servers (including
 no requirement for a "root" daemon).
     * Three-dimensional visualization and graphical display of
 molecular data properties while jobs are running and after completion
           o Vibrational frequencies
           o Molecular orbitals
           o Spin and electron densities
           o Dipole, quadrupole, etc. moments
           o Mulliken charges
           o Geometry optimization steps
           o Energies
           o Molecular dynamics trajectories.
     * Support for importing results from NWChem, Gaussian 94™,
 Gaussian 98™, and Gaussian 03™ calculations run outside of the
     * Extensive web based help.
 On Dec 17, 2007 6:47 AM, Oleksandr Oleksandras nablaoblada[#]
 <owner-chemistry(_)> wrote:
 > Sent to CCL by: "Oleksandr  Oleksandras"
 > Hi, does anybody know any program (except WebMO) which can visualize NWchem
 output i.e. geometry optimization, frequencies, etc?
 > Thank you
 > Oleksandr