Keywords

Keywords#

class autode.wrappers.keywords.BasisSet(name: str, doi_list: List[str] | None = None, **kwargs)#: Basis set for a QM method

class autode.wrappers.keywords.DispersionCorrection(name: str, doi_list: List[str] | None = None, **kwargs)#: Functional for a DFT method

class autode.wrappers.keywords.ECP(name: str, min_atomic_number: int = 37, doi: str | None = None, doi_list: List[str] | None = None, **kwargs)#

Effective core potential

__init__(name: str, min_atomic_number: int = 37, doi: str | None = None, doi_list: List[str] | None = None, **kwargs)#

An effective core potential that applies to all atoms with atomic numbers larger than min_atomic_number

Parameters:

min_atomic_number (int)
doi (str)
doi_list (list(str))
kwargs

class autode.wrappers.keywords.Functional(name, doi=None, doi_list=None, freq_scale_factor: float = 1.0, **kwargs)#

Functional for a DFT method

__init__(name, doi=None, doi_list=None, freq_scale_factor: float = 1.0, **kwargs)#

A keyword for an electronic structure theory method e.g. basis set or functional, with possibly a an associated reference or set of references.

e.g. keyword = Keyword(name=’pbe’) keyword = Keyword(name=’pbe’, g09=’xpbe96 cpbe96’)

Keyword Arguments:: kwargs – (str) Keyword in a particular electronic structure theory package e.g. Keyword(…, orca=’PBE0’) for a functional

class autode.wrappers.keywords.GradientKeywords(keyword_list: Keywords | Sequence[Keyword | str] | str | None = None)#

class autode.wrappers.keywords.HessianKeywords(keyword_list: Keywords | Sequence[Keyword | str] | str | None = None)#

class autode.wrappers.keywords.ImplicitSolventType(name: str, doi_list: List[str] | None = None, **kwargs)#

A type of implicit solvent model. Example:

cpcm = ImplicitSolventType(name='cpcm', doi='10.the_doi')

class autode.wrappers.keywords.Keyword(name: str, doi_list: List[str] | None = None, **kwargs)#

__init__(name: str, doi_list: List[str] | None = None, **kwargs)#

A keyword for an electronic structure theory method e.g. basis set or functional, with possibly a an associated reference or set of references.

e.g. keyword = Keyword(name=’pbe’) keyword = Keyword(name=’pbe’, g09=’xpbe96 cpbe96’)

Keyword Arguments:: kwargs – (str) Keyword in a particular electronic structure theory package e.g. Keyword(…, orca=’PBE0’) for a functional

property doi_str#

property has_only_name#: Determine if only a name has been set, in which case it will be printed verbatim into an input file, otherwise needs keyword.method to be set, where method is e.g. orca

lower()#

upper()#

class autode.wrappers.keywords.Keywords(keyword_list: Keywords | Sequence[Keyword | str] | str | None = None)#

__init__(keyword_list: Keywords | Sequence[Keyword | str] | str | None = None)#: List of keywords used in an electronic structure calculation

append(item: Keyword | str) → None#

property basis_set#: Get the functional in this set of keywords

property bstring: str#: Brief string without dois of the method e.g. PBE0-D3BJ/def2-SVP

contain_any_of(*words: str) → bool#

Do these keywords contain any of a set of other words? Not case sensitive.

Return type:: (bool)

copy() → TypeKeywords#

property dispersion#: Get the dispersion keyword in this set of keywords

property ecp#: Get the effective core potential used

property functional#: Get the functional in this set of keywords

property method_string: str#: Generate a string with refs (dois) for this method e.g. PBE0-D3BJ

remove(item: Keyword) → None#

tolist() → List#

property wf_method#: Get the wavefunction method in this set of keywords

Keywords used to specify the type and method used in electronic structure theory calculations. The input file for a single point calculation will look something like:

-------------------------------------------------------------------
<keyword line directive> autode.KeywordsSet.keywords[0] ...

<coordinate directive> <charge> <multiplicity>
.
.
coordinates
.
.
<end of coordinate directive>
-------------------------------------------------------------------

Parameters:

low_sp – Low-level single point
opt – List of keywords for a optimisation
opt_ts – List of keywords for a transition state optimisation
hess – List of keywords for a hessian calculation
sp – List of keywords for a single point calculation
ecp –

Effective core potential to use for atoms heavier than
ecp.min_atomic_number, if not None

optts_block: String as extra input for a TS optimisation

copy() → KeywordsSet#

property grad: GradientKeywords#

property hess: HessianKeywords#

property low_opt: OptKeywords#

property low_sp: SinglePointKeywords#

property opt: OptKeywords#

property opt_ts: OptTSKeywords#

set_dispersion(dispersion: DispersionCorrection | str)#: Set the dispersion correction for all calculation types

set_ecp(ecp: ECP | str)#: Set the effective core potential for all calculation types

set_functional(functional: Functional | str)#: Set the functional for all calculation types

set_opt_basis_set(basis_set: BasisSet | str)#: Set the basis set for all optimisation and gradient calculations

set_opt_functional(functional: Functional | str)#: Set the functional for all optimisation and gradient calculations

property sp: SinglePointKeywords#

class autode.wrappers.keywords.MaxOptCycles(number: int)#

Maximum number of optimisation cycles

__init__(number: int)#

A keyword for an electronic structure theory method e.g. basis set or functional, with possibly a an associated reference or set of references.

e.g. keyword = Keyword(name=’pbe’) keyword = Keyword(name=’pbe’, g09=’xpbe96 cpbe96’)

Keyword Arguments:: kwargs – (str) Keyword in a particular electronic structure theory package e.g. Keyword(…, orca=’PBE0’) for a functional

class autode.wrappers.keywords.OptKeywords(keyword_list: Keywords | Sequence[Keyword | str] | str | None = None)#

property max_opt_cycles#

Maximum number of optimisation cycles

Return type:: (autode.wrappers.keywords.MaxOptCycles)

class autode.wrappers.keywords.OptTSKeywords(keyword_list: Keywords | Sequence[Keyword | str] | str | None = None)#: Transition state optimisation keywords

class autode.wrappers.keywords.RI(name: str, doi_list: List[str] | None = None, **kwargs)#: Resolution of identity approximation

class autode.wrappers.keywords.SinglePointKeywords(keyword_list: Keywords | Sequence[Keyword | str] | str | None = None)#

class autode.wrappers.keywords.WFMethod(name: str, doi_list: List[str] | None = None, **kwargs)#: Keyword for a wavefunction method e.g. HF or CCSD(T)

Keywords

Contents

Keywords#