DescriptionOptionsAvailabilityExamplesModifying Slater-Koster Files Description Requests a density-functional-based tight-binding semi-empirical calculation, a method which is parametrized via the results of DFT calculations: DFTB uses the tabulated matrix elements as...
DescriptionOptionsAvailabilityExamplesRelated Keywords Description Requests an excited state calculation using the EOM-CCSD method [Koch90, Stanton93, Koch94a, Kallay04, Caricato12a, Caricato12b, Caricato13, Caricato13a, Caricato13b, Caricato14, Goings14]. EOM-CCSD is...
DescriptionOptionsAvailabilityExamples Description This method keyword requests an electron propagator theory [Migdal67] calculation of correlated electron affinities and ionization potentials [Cederbaum75, Cederbaum77, Ohrn81, vonNiessen84, Ortiz88, Ortiz88a,...
DescriptionScript InvocationFile FormatsOptionsRelated InfoExamples Description Requests a calculation using an external program. This mechanism is primarily intended to facilitate the use of external programs to provide the low-level calculations in ONIOM...
DescriptionRelated KeywordsExamples Description These keywords indicate that additional basis functions are to be added to the basis set or density fitting basis set specified in the route section for the calculation (respectively). These basis functions appear in a...
DescriptionOptions Description These options specify which inner orbitals are frozen in post-SCF calculations. Gaussian 16 added some additional options to the ones previously available in the program [Austin02]. See also BD for BD-specific choices. The Window keyword...
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