vibeqc.CC3Options¶

class vibeqc.CC3Options(*, max_iter=80, conv_tol_energy=1e-10, conv_tol_residual=1e-08, diis_subspace_size=6, n_frozen_core=None)[source]¶

Bases: object

Controls for the dense ground-state CC3 iteration.

n_frozen_core=None selects vibe-qc’s chemical-core default in the high-level runner. The standalone cc3() entry point treats it as zero because it has no molecular element list from which to infer cores.

Parameters:

max_iter (int)
conv_tol_energy (float)
conv_tol_residual (float)
diis_subspace_size (int)
n_frozen_core (int | None)

__init__(*, max_iter=80, conv_tol_energy=1e-10, conv_tol_residual=1e-08, diis_subspace_size=6, n_frozen_core=None)¶

Parameters:

max_iter (int)
conv_tol_energy (float)
conv_tol_residual (float)
diis_subspace_size (int)
n_frozen_core (int | None)

Return type:

None

Methods

__init__(*[, max_iter, conv_tol_energy, ...])

Attributes

`conv_tol_energy`
`conv_tol_residual`
`diis_subspace_size`
`max_iter`
`n_frozen_core`

max_iter: int = 80¶

conv_tol_energy: float = 1e-10¶

conv_tol_residual: float = 1e-08¶

diis_subspace_size: int = 6¶

n_frozen_core: int | None = None¶