model

Model Keywords

Keyword	Type	Brief
method	Method	Method.
basis	std::string	Primary basis set to use.
aux_basis	std::optional<std::string>	Auxiliary basis sets for RI calculations.
standard_orientation	StandardOrientation	Rotate the system to be centered around
force_cartesian_basis_sets	bool	Will ignore the spherical harmonic specified in the basis set definition and force all the basis functions to be cartesian.

method

Method used to execute the calculation. Options are:

• RestrictedHF

• UnrestrictedHF

• RestrictedRIMP2

basis

Primary basis set to use. The list of supported basis sets is in Supported basis sets.

Supported basis sets

• 3-21G

• 4-31G

• 5-21G

• 6-21G

• 6-311G

• 6-311G**-RIFIT

• 6-31G

• 6-31G(2df,p)

• 6-31G(3df,3pd)

• 6-31G*

• 6-31G**-RIFIT

• 6-31G**

• 6-31+G

• 6-31+G*

• 6-31+G**

• 6-31++G

• 6-31++G*

• 6-31++G**

• STO-2G

• STO-3G

• STO-4G

• STO-5G

• STO-6G

• aug-cc-pVDZ / RIFIT

• aug-cc-pVTZ / RIFIT

• cc-pVDZ / RIFIT

• cc-pVTZ / RIFIT

• def2-SVP / RIFIT

• def2-SVPD / RIFIT

• def2-TZVP / RIFIT

• def2-TZVPD / RIFIT

• def2-TZVPP / RIFIT

• def2-TZVPPD / RIFIT

• pcseg-0

• pcseg-1

aux_basis

Auxiliary basis sets for RI calculations.

standard_orientation

Select the type of standard orientation to be applied to the system. Options are:

• “FullSystem”

• “None”

• “PerFragment”

The PerFragment option will rotate each fragment, this can lead to inconsistencies when performing the dimer, trimer, and tetramer corrections. Be careful with this options!

force_cartesian_basis_sets

Use the cartesian representation for higher angular momentum functions. For example, the components of a d orbital will be:

\(x^2, xy, xz, y^2, yz, z^2\)