Spartan'06 is the latest release of Wavefunction's flagship Spartan line. In addition to the performance, stability, and functionality provided by more than 15 years of professional software development, the following New Features have been added.

Click here for itemized New Feature List (pdf file)

   
  Graphical User Interface Features:
Substituent Builder for construction of substituted molecules / virtual libraries
Assignment of Chemical Function Descriptors
Extraction of Ligands and binding site environment from protein files (pdb files)
Experimental IR and UV/vis spectra available from NIST (on-line) database
Experimental NMR spectra available from the University of Cologne (on-line database)
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Available scaling of both calculated and experimental spectra
Retrieval of protein / nucleic acids from RCSB Protein Data Bank
Spartan Molecular Database extended to > 140,000 molecules. New search by name, formula, weight, and isomer options
Spartan Reaction Database - more than 1500 substructure searchable reaction types
spacer Import of 2D CDX files and 3D CIF files
spacer Automatic inversion of absolute configuration (enantiomer conversion)
   
Computational Enhancements:
Algorithm development both within Wavefunction, Inc. and as a result of our ongoing collaboration with Q-Chem, Inc. have produced a host of additional new back-end features.
   
  Conformer Library New procedure for generating the minimal number of conformers required to span conformational space (used in conjunction with Similarity Analysis)
     
  Similarity Analysis Determine and quantify molecular similarity
     
  New RM1 Semi Empirical Recife Model 1, Reparameterization of AM1 with improved performance
     
  Use of dual basis sets Accurately approximates basis set extension using perturbation theory
     
  Thermochemical Recipes New T1 procedure calculates highly accurate heats of formation (within 3 kJ/mol of G3(MP2) approach) several orders of magnitude faster than conventional recipes, applicable to systems upwards of molecular weight ~ 400 amu
     
  RI-MP2 Resolution of the Image MP2 provides structures and energies that are nearly identical to MP2 with significant performance improvement, making RI-MP2 a practical alternative to DFT