



Energy 
Determine total energy (HartreeFock, density
functional, MøllerPlesset,
advanced correlated), heat of formation
(semiempirical or thermochemical recipes) or strain energy (molecular mechanics). 




Equilibrium Geometry 
Determines local energy minimum. 




Transition State Geometry 
Determine transitionstate geometry, with the option to calculate the intrinsic reaction coordinate (IRC). 




Calculate and Plot IR Spectra 
All methods except MP3, MP4 and Wave Function Based correlated. Needed to establish
validity of transition states. 




Calculate and Plot Raman Spectra 
HartreeFock and DFT models. 




Calculate and Plot NMR Spectra 
^{1}H (with or without ^{3}J) Chemical shifts from HartreeFock and DFT models. 




Calculate and Plot UV/vis Spectra 
HartreeFock/CIS and DFT/TDDFT models. 




Conformational Analysis 
Search conformation space to determine either lowestenergy conformer
or diverse set of lowenergy conformers. Additional procedure for generating a similarity 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). 





