vibeqc.from_xyz¶

vibeqc.from_xyz(path, *, charge=0, multiplicity=1)[source]¶

Parse a standard XYZ file (positions in Ångström) into a Molecule.

Parameters:

path (str | Path) – Path to an .xyz file. First line: atom count. Second line: comment. Following lines: <symbol> <x> <y> <z>.
charge (int) – Net charge of the molecule (electron count = Σ Z − charge).
multiplicity (int) – Spin multiplicity 2S+1. Must be ≥ 1 and have the right parity against the electron count (validated by the native Molecule).

Return type:

vibeqc._vibeqc_core.Molecule