OrcaJob
extension: str
job_template: str
blocks: list
__init__(self, *strs, basis_set=None, level_of_theory=None, **opts):
LLM Docstring
Build an ORCA job, treating the basis set, level of theory, and any bare string arguments as simple keywords.
strs:Anybare simple keywords
basis_set:str | Nonethe basis set keyword
level_of_theory:str | Nonethe method keyword
opts:Anythe job options
@classmethod
get_block_types(cls):
LLM Docstring
Return the ordered ORCA block types.
:returns:listthe block types
@classmethod
load_template(cls):
LLM Docstring
Return the path to the ORCA job template.
:returns:strthe template path