Density Functional (DFT) Methods

DescriptionBackgroundKeywords: Hybrid FunctionalsKeyword: Pure FunctionalsEmpirical DispersionAvailabilityRelated KeywordsExamples Description Gaussian 16 offers a wide variety of Density Functional Theory (DFT) [Hohenberg64, Kohn65, Parr89, Salahub89] models (see...

DensityFit and NoDensityFit

DescriptionOptionsAvailabilityRelated Keywords Description Enables and controls density fitting for the Coulomb problem for calculations involving pure (non-hybrid) DFT functionals. Density fitting basis sets are specified as part of the model chemistry within the...

Density

DescriptionOptionsRelated KeywordsExamples Description By default, population and other analysis procedures use the SCF density (i.e., the Hartree-Fock density for post-SCF methods; the DFT density for DFT jobs, and the CASSCF density for CAS jobs). The generalized...

CPHF

DescriptionOptionsRelated Keywords Description This keyword selects the algorithm used for solving the CPHF equations [McWeeny60, McWeeny62, Stevens63, Gerratt68, Dodds77, Dodds77a, Wolinski80, Osamura81, Osamura82, Pulay83, Dykstra84]. Options Frequency-Dependent...

Counterpoise

DescriptionOptionsAvailabilityExamples Description Counterpoise corrections [Boys70, Simon96] may be computed using the Counterpoise keyword, which can be used in an energy calculation, a geometry optimization, a frequency calculation or a BOMD calculation. The...

Constants

DescriptionOptionsCurrent Values Description Specifies which set of physical constants to use. Note that using an older set should only be done in order to compare results with earlier versions of Gaussian. Options 2010 Constants used in Gaussian 16, taken from...