vibeqc.write_cube_mo

vibeqc.write_cube_mo(path, C, index, basis, mol, *, grid=None, spacing=0.2, padding=4.0, title=None)

Write a single molecular orbital φ_index(r) to a cube file.

C is the full MO coefficient matrix (rows = AOs, columns = MOs); index is zero-based.

Parameters:

• path (str | Path)

• C (ndarray)

• index (int)

• basis (vibeqc._vibeqc_core.BasisSet)

• mol (vibeqc._vibeqc_core.Molecule)

• grid (CubeGrid | None)

• spacing (float)

• padding (float)

• title (str | None)

Return type:

Path