GFInput

DescriptionOptionsRelated Keywords Description The GFInput (for Gaussian Function Input) output generation keyword causes the current basis set to be printed in a form suitable for use as general basis set input and can thus be used in adding to or modifying standard...

Gn Methods

DescriptionOptionsExamples Description These method keywords request the following methods for computing very accurate energies: Gaussian-1 (G1) [Pople89, Curtiss90] Gaussian-2 (G2) [Curtiss91] Gaussian-3 (G3) [Curtiss98] Gaussian-4 (G4) [Curtiss07] G2MP2 requests the...

Guess

DescriptionOptionsRestrictionsRelated KeywordsExamples Description The Guess keyword controls the initial guess for the Hartree-Fock wavefunction. This keyword is not meaningful without an option. By default, a Harris guess is used. Options Algorithm-Related Options...

GVB

DescriptionInputOptionsAvailabilityExamples Description This method keyword requests a perfect-pairing General Valence Bond (GVB-PP) calculation. GVB requires one parameter: the number of perfect-pairing pairs to split; for example: GVB(4). This parameter may also be...

CID and CISD

DescriptionOptionsAvailabilityRelated KeywordsExamples Description These method keywords request a Hartree-Fock calculation followed by configuration interaction with all double substitutions (CID) or all single and double substitutions (CISD) from the Hartree-Fock...

HF

DescriptionAvailabilityExamples Description This method keyword requests a Hartree-Fock calculation [Roothaan51]. Unless explicitly specified, RHF is used for singlets and UHF for higher multiplicities. In the latter case, separate α and β orbitals will be...