vibesketch.document.orca

ORCA files opened as documents: outputs and Hessian files (#86).

These files hold atoms and coordinates, not a chemical graph. The bonds and bond orders are inferred from the coordinates with the stated charge (vibesketch.document.coordinates), a structure whose bond orders do not fit is left out rather than drawn with guessed bonds, and the document records that its graph was inferred. Each geometry an optimisation printed is kept as a conformer of its species, the last first.

ORCA’s output vocabulary: ORCA 6.1 manual, https://www.faccts.de/docs/orca/6.1/manual/contents/quickstartguide/hellowater.html

Functions

hessian_structures(data)	The geometry of an ORCA Hessian file, which states no charge or multiplicity.
output_structures(data)	Each geometry an ORCA 6 output printed, with its charge and multiplicity, and warnings.

Exceptions

OrcaUnreadable

The data is not an ORCA file this reader recognises.

exception vibesketch.document.orca.OrcaUnreadable

Bases: ValueError

The data is not an ORCA file this reader recognises.

vibesketch.document.orca.hessian_structures(data)

The geometry of an ORCA Hessian file, which states no charge or multiplicity.

Parameters:

data (str | bytes)

Return type:

tuple[list[Structure], list[str]]

vibesketch.document.orca.output_structures(data)

Each geometry an ORCA 6 output printed, with its charge and multiplicity, and warnings.

Parameters:

data (str | bytes)

Return type:

tuple[list[Structure], list[str]]