2002 Wavefunction, Inc. announces the arrival of Spartan'02 for Unix.
This product will be part of a new line of software from Wavefunction, which
combines high levels of speed and power with an impressive, user-friendly
interface. Joining the previously released Linux and Windows versions, the
Unix version is the 6th major version update to the original Spartan platform.
A Macintosh version will follow in late.
Spartan'02 for Unix allows any chemist
Build organic, organometalic and inorganic molecules,
polypeptides and polynucleotides. Obtain transition states from an extensive
reaction database. Generate substituted molecules. Post to a convenient spreadsheet
allowing for the organization and analysis of output for molecules and molecular
groups. Display and Query 3D structure models.
Display multiple model styles, calculated properties, volumes and surface
areas, dipole moments, and atomic charges. Present dramatic 3D isosurface
and 2D slice displays of electron densities, spin densities, electrostatic
and polarization potentials, and molecular orbitals. Color coded property
displays let you map properties onto an isosurface.
Perform tasks including coordinate driving to simulate chemical reactions,
conformation searching, calculation of heats of formation or strain energies,
determination of equilibrium and transition-state geometries, and evaluation
of normal-mode vibrational frequencies. Search the Cambridge Structural Database.
Perform calculations with the following methodologies:
and MMFF molecular mechanics
AM1, PM3 including parameters for transition metals, MNDO, MNDO/d
Hartree-Fock, molecular orbital
SVWN, BP, BLYP, EDF1, B3LYP density functional for ground and excited states
MP2, MP3, MP4, and LMP2
QD, and QD(T) CIS and CIS(D) for excited states
STO-3G, 3-21G, 6-31G*, 6-311G*, cc-pVDZ, cc-pVTZ, and cc-pVQZ basis sets with
additional polarization and/or diffuse functions
Pseudopotential basis sets for calculations on molecules with heavy elements