Methods: (con't)
     
  Density Functional Density functional models typically provide results of a quality comparable to conventional correlated models such as MP2, but at a cost only slightly greater than that of Hartree-Fock models. As such, they are particularly useful for high-quality structure, energy and property calculations, including calculations on transition-metal inorganic and organometallic compounds. Density functional models are applicable to molecules containg upwards of 50 atoms.

SVWN (local density), BP, BLYP, EDF1 and B3LYP models are supported with the same basis sets and pseudopotentials as available for Hartree-Fock models.
     
  Møller-Plesset MP2 is perhaps the simplest model to take reasonable account of electron correlation, and generally provides accurate descriptions both of equilibrium structure and conformation and the energetics of a variety of chemical reactions, including reactions where chemical bonds are broken. It is supported with the same basis sets and pseudopotentials available for Hartree-Fock and density functional models and is applicable to molecules containing upwards of 20 atoms.

MP3 and MP4 models are available for single-point energy calculations only, as is low-cost localized orbital varient of MP2. The same basis sets and pseudopotentials supported for MP2 are available.
     
  Advanced Correlated A number of high-order correlated models are available for energy calculations only. These include CCSD, CCSD(T), OD and OD(T) models, with the same basis sets and pseudopotentials available for Hartree-Fock, density functional and Møller-Plesset calculations. Additionally, G2 and G3 calculations may be performed.
     
  Excited-State Methods Calculations on excited states may be perfomed using CIS and CIS(D) models in addition to the entire range of density functional models. The same basis sets and pseudopotentials supported for ground-state calculations are available.