Wavefunction Announces Linux Spartan

May 24, 2000 Wavefunction has introduced Linux Spartan 1.0, the most powerful molecular modeling tool in their lineup. Linux Spartan combines the versatility of Wavefunction's famous user interface and the power of Q-Chem's computational tools. This unprecedented combination allows any chemist convenient, affordable access to the latest in molecular modeling technology, all running on affordable Linux based PC systems.

Linux Spartan allows any chemist to:
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:

SYBYL and MMFF molecular mechanics
AM1, PM3 including parameters for transition metals, MNDO, MNDO/d
AM1-SM5.4 semi-empirical
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

General Information:
Wavefunction produces molecular modeling software and publications for both industry and academia. Their applications are used by chemists in research and education at thousands of sites around the world. Wavefunction was founded in 1991 by Dr. Hehre to promote the development and utilization of computational chemistry and molecular modeling in the mainstream chemistry community.

For pricing and additional information, contact:
Wavefunction, Inc.
(949) 955-2120