vibeqc.write_molden

vibeqc.write_molden(path, molecule, basis, result, *, title='')[source]

Write geometry, basis, and molecular orbitals to a Molden-format file.

Parameters:

  • path (PathLike | str) – Output file path (.molden is the conventional suffix).

  • molecule (vibeqc._vibeqc_core.Molecule) – The Molecule used for the SCF run.

  • basis (vibeqc._vibeqc_core.BasisSet) – The BasisSet used for the SCF run.

  • result – RHFResult / UHFResult / RKSResult / UKSResult (or any object with matching mo_coeffs / mo_energies attributes, restricted or split into _alpha / _beta).

  • title (str) – Optional one-line title written to the [Title] block.

Return type:

None

Notes

The basis must use pure spherical harmonics (vibe-qc’s default). MO coefficients are reordered from libint’s native per-shell index to molden’s (m=0, +1, -1, +2, -2, ...) convention on the fly.