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: Any

    bare simple keywords

  • basis_set: str | None

    the basis set keyword

  • level_of_theory: str | None

    the method keyword

  • opts: Any

    the job options

 

@classmethod
get_block_types(cls): 

LLM Docstring

Return the ordered ORCA block types.

  • :returns: list

    the block types

 

@classmethod
load_template(cls): 

LLM Docstring

Return the path to the ORCA job template.

  • :returns: str

    the template path


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