opi.input.blocks.block_loc

Classes

BlockLoc

Class to model %loc block in ORCA

Module Contents

class opi.input.blocks.block_loc.BlockLoc(/, **data)

Bases: opi.input.blocks.base.Block

Class to model %loc block in ORCA

Parameters:

data (Any)

_name: str = 'loc'
locmet: Literal['pipekmezey', 'pm', 'fosterboys', 'fb', 'iaoibo', 'iaoboys', 'newboys', 'ahfb', 'pmvvo', 'livvo'] | None = None
locmetvirt: Literal['pipekmezey', 'pm', 'fosterboys', 'fb', 'iaoibo', 'iaoboys', 'newboys', 'ahfb', 'pmvvo', 'livvo'] | None = None
printlevel: int | None = None
maxiter: int | None = None
randomize: bool | None = None
occ: bool | None = None
virt: bool | None = None
t_core: float | None = None
t_strong: float | None = None
t_bond: float | None = None
tol: float | None = None
orbspread: bool | None = None
popmethod: Literal['mulliken', 'loewdin'] | None = None
iaobasis: Literal['scf_sv', 'sto_3g', 'mini', 'ano_sz', 'ano_rcc_mb', 'minao_auto_pp'] | None = None
loctol: float | None = None
loctolled: float | None = None
loctolrel: float | None = None
dvdnroots: int | None = None
dvdnrootsfinal: int | None = None
dvdmaxdim: int | None = None
dvdmaxiter: int | None = None
file: opi.input.blocks.base.InputFilePath | None = None
classmethod path_from_string(path)
Parameters:

path (str | InputFilePath)

Return type:

opi.input.blocks.base.InputFilePath