vibeqc.chemical_core_orbital_count¶
- vibeqc.chemical_core_orbital_count(molecule, reference=None)[source]¶
Return the published element-based frozen-core orbital count.
This compatibility name delegates to ORCA 6.1 Table 2.69 via
published_frozen_core_orbital_count(). vibe-qc uses its numerical count but does not implement ORCA’s orbital-character reorder for unusual canonical orderings.reference(an SCF result) makes the count ECP-aware: cores an ECP already removed are not frozen again.- Return type: