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Tasks Performed | Properties Calculated | New to Spartan | Pricing | Maintenance

Features New or Changed in Spartan for Unix Server Edition:

Graphical Interface:
   
  Cambridge Database An interface to the Cambridge Structural Database (CSD)* has been provided. This provides access to >225K experimental X-ray crystal structures for organic and organometallic molecules together with their literature references.

*CSD needs to be licensed from the Cambridge Crystallographic Data Centre or one of its distributors.
     
  Transition State Guessing An automated procedure for guessing transition states for organic reactions, based on pattern matching to an extensive library of precalculated structures. Only the reactant(s) and a set of "reaction arrows" needs to be specified. The "fallback" is the linear synchronous procedure found in Spartan 5.1.

Computational Methods:
Wavefunction has entered into a collaboration with Q-Chem, Inc. This has now resulted in incorporation of a full spectrum of density functional and correlated methods for both ground and excited states. In addition, a very fast "hybrid" of Spartan's and Q-Chem's Hartree-Fock code has been produced and specifically optimized for Intel.
   
  Density Functional Local (SVWN), BP, BLYP and B3LYP models are supported for energies, equilibrium and transition-state geometries, equilibrium conformers and conformer distributions and vibrational frequencies. A full range of basis sets and selected pseudopotentials are available.
     
  Møller-Plesset MP2 is supported for energies, equilibrium and transition-state geometries, equilibrium conformers and conformer distributions vibrational frequencies (numerically). A full range of basis sets and selected pseudopotentials are available.

MP3 and MP4 are available for energies only. A low cost localized version of MP2 is available for energies only.
     
  Advanced Correlated CCSD, CCSD(T), OD and OD(T) models are available for energies only. A full range of basis sets and selected pseudopotentials are available. G2 and G3 calculations are available.
     
  Excited States CIS and CIS(T) models are available as are the full range of density functional models for energies, equilibrium and transition-state geometries, equilibrium conformers and conformer distributions and vibrational frequencies for excited-state species. A full range of basis sets and selected pseudopotentials are available.