Methods:
     
  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 Theory (available from menus):
GGA functionals: B86PW91, BLYP, BPW91, B97-D2, SOGGA11, PBE-D3, VV10
GH-GGA functionals: B3LYP, B3LYP-D3, EDF2, B3PW91, B97-3, MPW3LYP, SOGGA11-X
RSH-GGA functionals: ωB97X-D, ωB97X-V, ωB97X, CAM-B3LYP, N12-SX, LC-VV10
mGGA functionals: B97M-V, M06-L, BMK, M11-L, TPSS-D3
GH-mGGA functionals: M06-2X, M06, M08-HX, M08-SO, MPW1B95
RSH-mGGA functionals: M11, ωB97M-V, MN12-SX
Functionals may be customized and additional functionals specified via keyword(s)

     
  Møller-Plesset

MP2 is perhaps the simplest model to take reasonable account of electron correlation, and generally provides accurate descriptions of equilibrium structure, conformation and energetics of a variety of chemical reactions, including reactions where chemical bonds are broken. MP methods are supported for the same basis sets and pseudopotentials available for Hartree-Fock and density functional models.

The RI-MP2 model, providing nearly identical results to MP2 but with significant performance improvements: energy calculations an order of magnitude faster and structure calculations a factor of 3 times faster than conventional MP2.

MP3 and MP4 models are available for single-point energy calculations only, as is a fast localized orbital variant of MP2. The same basis sets and pseudopotentials supported for Hartree-Fock are available.

     
  Thermochemical Recipes Several recipes for obtaining highly accurate heats of formation are available, including the T1 recipe that provides results within 2 kJ/mol of the (also available) G3(MP2) approach, but with performance several orders of magnitude faster than G3(MP2). Additional recipes include G2, G3, G4, and G4(MP2).
     
  Wave Function Based Correlated A number of high-order correlated models are available for energy calculations only. These include CCSD, CCSD(T), OD, OD(T), QCCD, and QCCD(T) models, with the same basis sets and pseudopotentials available for Hartree-Fock, density functional and Møller-Plesset calculations.
     
  Excited-State Methods Calculations on excited states may be performed using CIS, CIS(D), RI-CIS(D), QCIS(D), QCISD(T), and TDDFT models in addition to the entire range of density functional models. The same basis sets and pseudopotentials supported for ground-state calculations are available.