Energy Determine total energy (Hartree-Fock, density functional, Møller-Plesset, advanced correlated), heat of formation (semi-empirical or thermochemical recipes) or strain energy (molecular mechanics).
     
  Equilibrium Geometry Determines local energy minimum.
     
  Transition State Geometry Determine transition-state geometry,= with the option to calculate the intrinsic reaction coordinate (IRC).
     
  Calculate and Plot IR Spectra All methods except MP3, MP4 and advanced correlated. Needed to establish validity of transition states.
     
  Calculate and Plot NMR Spectra Chemical shifts from Hartree-Fock and DFT models.
     
  Calculate and Plot UV/vis Spectra Hartree-Fock/CIS and DFT/TDDFT models.
     
  Conformational Analysis Search conformation space to determine either lowest-energy conformer or diverse set of low-energy conformers. Additional procedure for generating a conformational library of the minimal set of conformers required to span conformational space (used in conjunction with Similarity Analysis).
     
  Energy Profile Define and calculated energies for user specified geometrical coordinates. Useful to locate a transition state along a reaction coordinate and to analyze conformational energy changes. Includes the ability to provide grid scanning to concurrently drive two geometric coordinates.
     
  Similarity Analysis Assess and quantify similarity between molecules or molecules and pharmacophore models. Similarity based on molecular structure or chemical function descriptors is available. A scoring function based on rms deviations is available (and automatically adjusts to account for unfavorable intramolecualr interactions).