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)
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
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.
||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.