vibeqc.write_cube_mos

vibeqc.write_cube_mos(path, C, indices, basis, mol, *, grid=None, spacing=0.2, padding=4.0, title='vibe-qc MOs')

Write a stack of MOs in a single multi-value cube file.

The output is a “negative N_atoms” cube — VMD’s Volumetric data selector lets you switch between MOs in one window.

Parameters:

• path (str | Path)

• C (ndarray)

• indices (Iterable[int])

• basis (vibeqc._vibeqc_core.BasisSet)

• mol (vibeqc._vibeqc_core.Molecule)

• grid (CubeGrid | None)

• spacing (float)

• padding (float)

• title (str)

Return type:

Path