vibesketch.inputs.orca_keywords

The ORCA keyword model: what vibe-sketch knows how to say in ORCA.

The ORCA writer translates a program-neutral job specification through these tables and nothing else. A method, basis set, auxiliary basis set, approximation, dispersion correction or solvent that is not here is refused with the reason (AGENTS.md, ground rule 5); extending what ORCA jobs can do means adding a row here, with a test.

Spellings follow the ORCA 6 manual. Names are matched without regard to case, and a few common spellings map to ORCA’s (M06-2X to M062X, D3(BJ) to D3BJ).

Module Attributes

APPROXIMATIONS

RI approximations, and the auxiliary basis kinds each can use.

Functions

approximation_keyword(name)	ORCA's keyword for an RI approximation, or None.
aux_basis_kind(name)	J, JK, C or auto for an auxiliary basis set ORCA knows, else None.
basis_family(name)	The family of a basis set ORCA knows by this name, or None.
dispersion_keyword(name)	ORCA's keyword for a dispersion correction, or None.
known_methods()	Every method keyword in the table, for refusals and listings.
method_for(name)	The ORCA method for name, or None if vibe-sketch does not know it.
solvent_name(name)	ORCA's name for a solvent, or None.

Classes

Method(keyword, kind[, has_dispersion, ...])

One ORCA method keyword and what it can do.

vibesketch.inputs.orca_keywords.APPROXIMATIONS: Final = {'RIJCOSX': ('J', 'auto'), 'RIJK': ('JK', 'auto'), 'RIJONX': ('J', 'auto')}

RI approximations, and the auxiliary basis kinds each can use.

class vibesketch.inputs.orca_keywords.Method(keyword, kind, has_dispersion=False, analytic_hessian=True)

Bases: object

One ORCA method keyword and what it can do.

Parameters:

• keyword (str)

• kind (Literal['hf', 'dft', 'double-hybrid', 'composite', 'mp2', 'coupled-cluster'])

• has_dispersion (bool)

• analytic_hessian (bool)

keyword: str

kind: Literal['hf', 'dft', 'double-hybrid', 'composite', 'mp2', 'coupled-cluster']

has_dispersion: bool = False

The method carries its own dispersion correction (D3, D4 or VV10).

analytic_hessian: bool = True

ORCA has analytic second derivatives for it, so Freq works as written.

vibesketch.inputs.orca_keywords.approximation_keyword(name)

ORCA’s keyword for an RI approximation, or None.

Parameters:

name (str)

Return type:

str | None

vibesketch.inputs.orca_keywords.aux_basis_kind(name)

J, JK, C or auto for an auxiliary basis set ORCA knows, else None.

Parameters:

name (str)

Return type:

str | None

vibesketch.inputs.orca_keywords.basis_family(name)

The family of a basis set ORCA knows by this name, or None.

Parameters:

name (str)

Return type:

str | None

vibesketch.inputs.orca_keywords.dispersion_keyword(name)

ORCA’s keyword for a dispersion correction, or None.

Parameters:

name (str)

Return type:

str | None

vibesketch.inputs.orca_keywords.known_methods()

Every method keyword in the table, for refusals and listings.

Return type:

list[str]

vibesketch.inputs.orca_keywords.method_for(name)

The ORCA method for name, or None if vibe-sketch does not know it.

Parameters:

name (str)

Return type:

Method | None

vibesketch.inputs.orca_keywords.solvent_name(name)

ORCA’s name for a solvent, or None.

Parameters:

name (str)

Return type:

str | None