Quantitative calculations, leading directly to information about the geometries of transition states, and about reaction mechanisms in general, are increasingly common, while qualitative models are still needed for systems that are too large to be subjected to more rigorous treatments.

Quantum chemical calculations can supply information to complement existing experimental data or replace it altogether, for example, atomic charges for quantitative structure-activity relationship (QSAR)[11] analyses, and intermolecular potentials for molecular mechanics and molecular dynamics calculations.

Spartan applies computational chemistry methods (theoretical models) to many standard tasks that provide calculated data applicable to the determination of molecular shape conformation, structure (equilibrium and transition state geometry), NMR, IR, Raman, and UV-visible spectra, molecular (and atomic) properties, reactivity, and selectivity.

This software provides the molecular mechanics, Merck Molecular Force Field (MMFF),[12] (for validation test suite), MMFF with extensions, and SYBYL,[13] force fields calculation, Semi-empirical calculations, MNDO/MNDO(D),[14] Austin Model 1 (AM1),[15] PM3,[16][17][18][19] Recife Model 1 (RM1)[20] PM6.

A calculation dialogue provides access to the following computational tasks: The software contains an integrated graphical user interface.